N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide

C27H30ClN3O5S2 — CID 4001092

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)c1
InChIInChI=1S/C27H30ClN3O5S2/c1-19-15-20(2)17-23(16-19)30-37(33,34)26-18-21(7-12-25(26)28)27(32)29-22-8-10-24(11-9-22)38(35,36)31-13-5-3-4-6-14-31/h7-12,15-18,30H,3-6,13-14H2,1-2H3,(H,29,32)
InChIKeyAKXNATYALYFMQE-UHFFFAOYSA-N
MW576.14 g/mol
LogP5.57
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide (PubChem CID 4001092) has the molecular formula C27H30ClN3O5S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide
PubChem CID4001092
Molecular FormulaC27H30ClN3O5S2
Molecular Weight576.14 g/mol
Exact Mass575.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)c1
InChIInChI=1S/C27H30ClN3O5S2/c1-19-15-20(2)17-23(16-19)30-37(33,34)26-18-21(7-12-25(26)28)27(32)29-22-8-10-24(11-9-22)38(35,36)31-13-5-3-4-6-14-31/h7-12,15-18,30H,3-6,13-14H2,1-2H3,(H,29,32)
InChIKeyAKXNATYALYFMQE-UHFFFAOYSA-N
XLogP5.57
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 43907992
4-chloro-N-(3,5-dimethylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 5006992
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3982967
4-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55339394
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596
5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882630
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3879264

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide (CID 4001092) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide is Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide?
The InChIKey is AKXNATYALYFMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S2/c1-19-15-20(2)17-23(16-19)30-37(33,34)26-18-21(7-12-25(26)28)27(32)29-22-8-10-24(11-9-22)38(35,36)31-13-5-3-4-6-14-31/h7-12,15-18,30H,3-6,13-14H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide has a molecular weight of 576.14 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 4001092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).