4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide

C13H18N2O3S — CID 3803592

IUPAC4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1
InChIInChI=1S/C13H18N2O3S/c1-10-5-7-11(8-6-10)19(17,18)15-12-4-2-3-9-14-13(12)16/h5-8,12,15H,2-4,9H2,1H3,(H,14,16)
InChIKeyBAHGCTIAAMBBJI-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.94
Rot. Bonds3

About 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 3803592) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID3803592
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1
InChIInChI=1S/C13H18N2O3S/c1-10-5-7-11(8-6-10)19(17,18)15-12-4-2-3-9-14-13(12)16/h5-8,12,15H,2-4,9H2,1H3,(H,14,16)
InChIKeyBAHGCTIAAMBBJI-UHFFFAOYSA-N
XLogP0.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 3803592) is 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1.
What is the InChIKey of 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is BAHGCTIAAMBBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-5-7-11(8-6-10)19(17,18)15-12-4-2-3-9-14-13(12)16/h5-8,12,15H,2-4,9H2,1H3,(H,14,16).
What are the key properties of 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 282.36 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 3803592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).