4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide

C20H23ClN2O3S — CID 5135953

IUPAC4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H23ClN2O3S/c21-18-7-5-6-16(14-18)15-22-20(24)17-8-10-19(11-9-17)27(25,26)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H,22,24)
InChIKeyNDTKVAMICFERLK-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.83
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide (PubChem CID 5135953) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide
PubChem CID5135953
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H23ClN2O3S/c21-18-7-5-6-16(14-18)15-22-20(24)17-8-10-19(11-9-17)27(25,26)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H,22,24)
InChIKeyNDTKVAMICFERLK-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide (CID 5135953) is 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide is O=C(NCc1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide?
The InChIKey is NDTKVAMICFERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c21-18-7-5-6-16(14-18)15-22-20(24)17-8-10-19(11-9-17)27(25,26)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H,22,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide has a molecular weight of 406.94 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide is sourced from PubChem (CID 5135953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).