5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide

C27H30ClN3O6S2 — CID 43882708

IUPAC5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C27H30ClN3O6S2/c1-19-7-8-21(17-25(19)28)30-38(33,34)22-11-9-20(10-12-22)29-27(32)24-18-23(13-14-26(24)37-2)39(35,36)31-15-5-3-4-6-16-31/h7-14,17-18,30H,3-6,15-16H2,1-2H3,(H,29,32)
InChIKeyIPOLAHJFEIPAGP-UHFFFAOYSA-N
MW592.14 g/mol
LogP5.27
Rot. Bonds8

About 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide

5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide (PubChem CID 43882708) has the molecular formula C27H30ClN3O6S2 and a molecular weight of 592.14 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
PubChem CID43882708
Molecular FormulaC27H30ClN3O6S2
Molecular Weight592.14 g/mol
Exact Mass591.13
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C27H30ClN3O6S2/c1-19-7-8-21(17-25(19)28)30-38(33,34)22-11-9-20(10-12-22)29-27(32)24-18-23(13-14-26(24)37-2)39(35,36)31-15-5-3-4-6-16-31/h7-14,17-18,30H,3-6,15-16H2,1-2H3,(H,29,32)
InChIKeyIPOLAHJFEIPAGP-UHFFFAOYSA-N
XLogP5.27
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882630
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882655
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882654
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46763944
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 99939796
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide (CID 43882708) is 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide?
The InChIKey is IPOLAHJFEIPAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O6S2/c1-19-7-8-21(17-25(19)28)30-38(33,34)22-11-9-20(10-12-22)29-27(32)24-18-23(13-14-26(24)37-2)39(35,36)31-15-5-3-4-6-16-31/h7-14,17-18,30H,3-6,15-16H2,1-2H3,(H,29,32).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide?
5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide has a molecular weight of 592.14 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 43882708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).