N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride

C25H35ClN4O3S2 — CID 44922796

IUPACN-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C25H34N4O3S2.ClH/c1-5-8-17-27(4)34(31,32)21-15-13-20(14-16-21)24(30)29(19-18-28(6-2)7-3)25-26-22-11-9-10-12-23(22)33-25;/h9-16H,5-8,17-19H2,1-4H3;1H
InChIKeyRVVFRPBJRQSTAF-UHFFFAOYSA-N
MW539.17 g/mol
LogP5.13
Rot. Bonds12

About N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44922796) has the molecular formula C25H35ClN4O3S2 and a molecular weight of 539.17 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
PubChem CID44922796
Molecular FormulaC25H35ClN4O3S2
Molecular Weight539.17 g/mol
Exact Mass538.18
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C25H34N4O3S2.ClH/c1-5-8-17-27(4)34(31,32)21-15-13-20(14-16-21)24(30)29(19-18-28(6-2)7-3)25-26-22-11-9-10-12-23(22)33-25;/h9-16H,5-8,17-19H2,1-4H3;1H
InChIKeyRVVFRPBJRQSTAF-UHFFFAOYSA-N
XLogP5.13
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.17
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922800
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
4-[butyl(methyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926296
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993650
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926598
4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925852
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946394
N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922735
4-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41003908
4-[butyl(ethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959716

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (CID 44922796) is N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3ccccc3s2)cc1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is RVVFRPBJRQSTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S2.ClH/c1-5-8-17-27(4)34(31,32)21-15-13-20(14-16-21)24(30)29(19-18-28(6-2)7-3)25-26-22-11-9-10-12-23(22)33-25;/h9-16H,5-8,17-19H2,1-4H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 539.17 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44922796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).