4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C27H34Cl2N4O4S2 — CID 44934696

IUPAC4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C27H33ClN4O4S2.ClH/c28-23-7-5-8-24-25(23)29-27(37-24)32(16-6-13-30-17-19-36-20-18-30)26(33)21-9-11-22(12-10-21)38(34,35)31-14-3-1-2-4-15-31;/h5,7-12H,1-4,6,13-20H2;1H
InChIKeyJFSFNQJVNHUXLY-UHFFFAOYSA-N
MW613.63 g/mol
LogP5.31
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44934696) has the molecular formula C27H34Cl2N4O4S2 and a molecular weight of 613.63 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44934696
Molecular FormulaC27H34Cl2N4O4S2
Molecular Weight613.63 g/mol
Exact Mass612.14
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C27H33ClN4O4S2.ClH/c28-23-7-5-8-24-25(23)29-27(37-24)32(16-6-13-30-17-19-36-20-18-30)26(33)21-9-11-22(12-10-21)38(34,35)31-14-3-1-2-4-15-31;/h5,7-12H,1-4,6,13-20H2;1H
InChIKeyJFSFNQJVNHUXLY-UHFFFAOYSA-N
XLogP5.31
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998600
N-(4-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583109
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999255
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44926227
4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998694
N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934761
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069502
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44935813
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935829
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43999250
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 44934758

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44934696) is 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is JFSFNQJVNHUXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4S2.ClH/c28-23-7-5-8-24-25(23)29-27(37-24)32(16-6-13-30-17-19-36-20-18-30)26(33)21-9-11-22(12-10-21)38(34,35)31-14-3-1-2-4-15-31;/h5,7-12H,1-4,6,13-20H2;1H.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 613.63 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44934696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).