N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide

C27H30ClN3O5S2 — CID 21372805

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C27H30ClN3O5S2/c1-37(33,34)31(20-22-8-4-5-9-26(22)28)24-14-10-21(11-15-24)27(32)29-23-12-16-25(17-13-23)38(35,36)30-18-6-2-3-7-19-30/h4-5,8-17H,2-3,6-7,18-20H2,1H3,(H,29,32)
InChIKeyKUGSQDSRNPCIMB-UHFFFAOYSA-N
MW576.14 g/mol
LogP5.12
Rot. Bonds8

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 21372805) 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-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
PubChem CID21372805
Molecular FormulaC27H30ClN3O5S2
Molecular Weight576.14 g/mol
Exact Mass575.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C27H30ClN3O5S2/c1-37(33,34)31(20-22-8-4-5-9-26(22)28)24-14-10-21(11-15-24)27(32)29-23-12-16-25(17-13-23)38(35,36)30-18-6-2-3-7-19-30/h4-5,8-17H,2-3,6-7,18-20H2,1H3,(H,29,32)
InChIKeyKUGSQDSRNPCIMB-UHFFFAOYSA-N
XLogP5.12
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882178
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-phenoxyphenyl)benzamide
CID 28589773
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzamide
CID 99941660
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(3-fluorophenyl)benzamide
CID 1311064
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 92642400
4-[benzenesulfonyl(methyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1296255
4-[methyl(phenyl)sulfamoyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 4849780
4-(methanesulfonamido)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2978605
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1-methylpiperidin-4-yl)benzamide
CID 56700074
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide (CID 21372805) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is KUGSQDSRNPCIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S2/c1-37(33,34)31(20-22-8-4-5-9-26(22)28)24-14-10-21(11-15-24)27(32)29-23-12-16-25(17-13-23)38(35,36)30-18-6-2-3-7-19-30/h4-5,8-17H,2-3,6-7,18-20H2,1H3,(H,29,32).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 576.14 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 21372805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).