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

C13H15N3O3S — CID 2805755

IUPAC4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1
InChIInChI=1S/C13H15N3O3S/c14-9-10-4-6-11(7-5-10)20(18,19)16-12-3-1-2-8-15-13(12)17/h4-7,12,16H,1-3,8H2,(H,15,17)
InChIKeyAIANRPXVPWSBOY-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.51
Rot. Bonds3

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

4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 2805755) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID2805755
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1
InChIInChI=1S/C13H15N3O3S/c14-9-10-4-6-11(7-5-10)20(18,19)16-12-3-1-2-8-15-13(12)17/h4-7,12,16H,1-3,8H2,(H,15,17)
InChIKeyAIANRPXVPWSBOY-UHFFFAOYSA-N
XLogP0.51
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 2805755) is 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1.
What is the InChIKey of 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is AIANRPXVPWSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-9-10-4-6-11(7-5-10)20(18,19)16-12-3-1-2-8-15-13(12)17/h4-7,12,16H,1-3,8H2,(H,15,17).
What are the key properties of 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 293.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 2805755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).