4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C27H34BrClN4O4S2 — CID 44935829

IUPAC4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C27H33BrN4O4S2.ClH/c28-22-8-11-24-25(20-22)37-27(29-24)32(15-5-12-30-16-18-36-19-17-30)26(33)21-6-9-23(10-7-21)38(34,35)31-13-3-1-2-4-14-31;/h6-11,20H,1-5,12-19H2;1H
InChIKeyYRDWEZFLWABNRR-UHFFFAOYSA-N
MW658.08 g/mol
LogP5.41
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44935829) has the molecular formula C27H34BrClN4O4S2 and a molecular weight of 658.08 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44935829
Molecular FormulaC27H34BrClN4O4S2
Molecular Weight658.08 g/mol
Exact Mass656.09
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C27H33BrN4O4S2.ClH/c28-22-8-11-24-25(20-22)37-27(29-24)32(15-5-12-30-16-18-36-19-17-30)26(33)21-6-9-23(10-7-21)38(34,35)31-13-3-1-2-4-14-31;/h6-11,20H,1-5,12-19H2;1H
InChIKeyYRDWEZFLWABNRR-UHFFFAOYSA-N
XLogP5.41
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.08
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44935813
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44935045
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43998812
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998968
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892065
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44923337
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
CID 53352880
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44934932
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999152

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44935829) is 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is YRDWEZFLWABNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O4S2.ClH/c28-22-8-11-24-25(20-22)37-27(29-24)32(15-5-12-30-16-18-36-19-17-30)26(33)21-6-9-23(10-7-21)38(34,35)31-13-3-1-2-4-14-31;/h6-11,20H,1-5,12-19H2;1H.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 658.08 g/mol, XLogP of 5.41, 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-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44935829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).