3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide

C12H14F2N2O3S — CID 2738662

IUPAC3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N2O3S/c13-9-5-4-8(7-10(9)14)20(18,19)16-11-3-1-2-6-15-12(11)17/h4-5,7,11,16H,1-3,6H2,(H,15,17)
InChIKeyVAZGFYORUIPHTC-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.91
Rot. Bonds3

About 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide

3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 2738662) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID2738662
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N2O3S/c13-9-5-4-8(7-10(9)14)20(18,19)16-11-3-1-2-6-15-12(11)17/h4-5,7,11,16H,1-3,6H2,(H,15,17)
InChIKeyVAZGFYORUIPHTC-UHFFFAOYSA-N
XLogP0.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 2738662) is 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide is O=C1NCCCCC1NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is VAZGFYORUIPHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c13-9-5-4-8(7-10(9)14)20(18,19)16-11-3-1-2-6-15-12(11)17/h4-5,7,11,16H,1-3,6H2,(H,15,17).
What are the key properties of 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 2738662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).