4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide

C27H31N3O6S2 — CID 4190613

IUPAC4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C27H31N3O6S2/c1-20-11-14-23(37(32,33)29-24-9-5-6-10-26(24)36-2)19-25(20)28-27(31)21-12-15-22(16-13-21)38(34,35)30-17-7-3-4-8-18-30/h5-6,9-16,19,29H,3-4,7-8,17-18H2,1-2H3,(H,28,31)
InChIKeyBCRPNNJAYXXQIP-UHFFFAOYSA-N
MW557.69 g/mol
LogP4.62
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide (PubChem CID 4190613) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide
PubChem CID4190613
Molecular FormulaC27H31N3O6S2
Molecular Weight557.69 g/mol
Exact Mass557.17
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C27H31N3O6S2/c1-20-11-14-23(37(32,33)29-24-9-5-6-10-26(24)36-2)19-25(20)28-27(31)21-12-15-22(16-13-21)38(34,35)30-17-7-3-4-8-18-30/h5-6,9-16,19,29H,3-4,7-8,17-18H2,1-2H3,(H,28,31)
InChIKeyBCRPNNJAYXXQIP-UHFFFAOYSA-N
XLogP4.62
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide (CID 4190613) is 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide is COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide?
The InChIKey is BCRPNNJAYXXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-20-11-14-23(37(32,33)29-24-9-5-6-10-26(24)36-2)19-25(20)28-27(31)21-12-15-22(16-13-21)38(34,35)30-17-7-3-4-8-18-30/h5-6,9-16,19,29H,3-4,7-8,17-18H2,1-2H3,(H,28,31).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide has a molecular weight of 557.69 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 4190613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).