3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide

C21H26N2O3S — CID 1250097

IUPAC3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16-7-11-19(12-8-16)22-21(24)18-10-9-17(2)20(15-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyDXOGOLYZFKCLTJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.12
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide

3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide (PubChem CID 1250097) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide
PubChem CID1250097
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16-7-11-19(12-8-16)22-21(24)18-10-9-17(2)20(15-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyDXOGOLYZFKCLTJ-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide (CID 1250097) is 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide?
The InChIKey is DXOGOLYZFKCLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-7-11-19(12-8-16)22-21(24)18-10-9-17(2)20(15-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide?
3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide has a molecular weight of 386.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-methyl-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 1250097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).