3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide

C29H32Cl2N4O6S2 — CID 4691182

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C29H32Cl2N4O6S2/c30-23-7-3-4-8-25(23)33-42(37,38)22-10-12-27(34-15-17-41-18-16-34)26(20-22)32-29(36)21-9-11-24(31)28(19-21)43(39,40)35-13-5-1-2-6-14-35/h3-4,7-12,19-20,33H,1-2,5-6,13-18H2,(H,32,36)
InChIKeyCKABWZUNSBPJHJ-UHFFFAOYSA-N
MW667.64 g/mol
LogP5.45
Rot. Bonds8

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide (PubChem CID 4691182) has the molecular formula C29H32Cl2N4O6S2 and a molecular weight of 667.64 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide
PubChem CID4691182
Molecular FormulaC29H32Cl2N4O6S2
Molecular Weight667.64 g/mol
Exact Mass666.11
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C29H32Cl2N4O6S2/c30-23-7-3-4-8-25(23)33-42(37,38)22-10-12-27(34-15-17-41-18-16-34)26(20-22)32-29(36)21-9-11-24(31)28(19-21)43(39,40)35-13-5-1-2-6-14-35/h3-4,7-12,19-20,33H,1-2,5-6,13-18H2,(H,32,36)
InChIKeyCKABWZUNSBPJHJ-UHFFFAOYSA-N
XLogP5.45
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]naphthalene-2-carboxamide
CID 3996463
4-chloro-3-[(2-chlorophenyl)sulfamoyl]-N-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 4658421
N-[2-(azepan-1-yl)-5-morpholin-4-ylsulfonylphenyl]-2-chloropyridine-4-carboxamide
CID 55456739
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-piperidin-1-ylphenyl)benzamide
CID 16545821
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4796502
4-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)-3-methylsulfonylbenzamide
CID 26207980
N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4092833
N-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]quinoline-2-carboxamide
CID 4848579
4-chloro-3-morpholin-4-ylsulfonyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
CID 42967013
N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)-6-pyrazol-1-ylpyridine-3-carboxamide
CID 25326218
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
3-methoxy-4-methyl-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)benzamide
CID 55411892

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide (CID 4691182) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide is O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide?
The InChIKey is CKABWZUNSBPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O6S2/c30-23-7-3-4-8-25(23)33-42(37,38)22-10-12-27(34-15-17-41-18-16-34)26(20-22)32-29(36)21-9-11-24(31)28(19-21)43(39,40)35-13-5-1-2-6-14-35/h3-4,7-12,19-20,33H,1-2,5-6,13-18H2,(H,32,36).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide has a molecular weight of 667.64 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide is sourced from PubChem (CID 4691182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).