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101526-62-9

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Basic Information
CAS No.: 101526-62-9
Name: Benzamide, N-(2-(diethylamino)ethyl)-4-((methylsulfonyl)amino)-, monoh ydrochloride
Article Data: 3
Molecular Structure:
Molecular Structure of 101526-62-9 (Benzamide, N-(2-(diethylamino)ethyl)-4-((methylsulfonyl)amino)-, monoh ydrochloride)
Formula: C14H23N3O3S.ClH
Molecular Weight: 349.882
Synonyms: Benzamide,N-[2-(diethylamino)ethyl]-4-[(methylsulfonyl)amino]-, monohydrochloride (9CI);CK 1752A;Sematilide hydrochloride;N-(2-(Diethylamino)ethyl)-p-methanesulfonamidobenzamide monohydrochloride;Sematilide HCl;N-[2-(diethylamino)ethyl]-4-[(methylsulfonyl)amino]benzamide hydrochloride (1:1);
Melting Point: 141-142° (Lumma); mp 137° and mp 142° (Argentieri)
Boiling Point: 511.9 °C at 760 mmHg
Flash Point: 263.4 °C
PSA: 86.89000
LogP: 3.47640
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Conditions
ConditionsYield
In isopropyl alcohol; acetonitrile
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Conditions
ConditionsYield
In tetrahydrofuran; methanol; acetone
In tetrahydrofuran; methanol; acetone
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Specification

The CAS registry number of Benzamide,N-[2-(diethylamino)ethyl]-4-[(methylsulfonyl)amino]-,hydrochloride (1:1) is 101526-62-9. The IUPAC name is N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)benzamide. In addition, the molecular formula is C14H23N3O3S.ClH and the molecular weight is 349.88. It belongs to the classes of Anti-arrhythmia agents; Cardiac depressant; Cardiovascular Agents; Drug/Therapeutic Agent. What's more, the storage temperature is 2-8 °C.

Physical properties about Benzamide,N-[2-(diethylamino)ethyl]-4-[(methylsulfonyl)amino]-,hydrochloride (1:1) are: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.92; (4)ACD/LogD (pH 7.4): -1.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 69.31 Å2; (13)Flash Point: 263.4 °C; (14)Enthalpy of Vaporization: 79.78 kJ/mol; (15)Boiling Point: 511.9 °C at 760 mmHg; (16)Vapour Pressure: 7.59E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(Nc1ccc(cc1)C(=O)NCCN(CC)CC)C.Cl
(2)InChI: InChI=1/C14H23N3O3S.ClH/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20;/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18);1H
(3)InChIKey: OKXAJGDKHKNFAX-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 143mg/kg (143mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Cardiovascular Drug Reviews. Vol. 10, Pg. 182, 1992.
dog LD50 oral 500mg/kg (500mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Cardiovascular Drug Reviews. Vol. 10, Pg. 182, 1992.
mouse LD50 intravenous 96mg/kg (96mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Cardiovascular Drug Reviews. Vol. 10, Pg. 182, 1992.
mouse LD50 oral 1800mg/kg (1800mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Cardiovascular Drug Reviews. Vol. 10, Pg. 182, 1992.
rat LD50 intravenous 92mg/kg (92mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Cardiovascular Drug Reviews. Vol. 10, Pg. 182, 1992.
rat LD50 oral 3200mg/kg (3200mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Cardiovascular Drug Reviews. Vol. 10, Pg. 182, 1992.