3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide

C12H15FN2O4S — CID 82921062

IUPAC3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OC2CCCCNC2=O)c(F)c1
InChIInChI=1S/C12H15FN2O4S/c13-9-7-8(20(14,17)18)4-5-10(9)19-11-3-1-2-6-15-12(11)16/h4-5,7,11H,1-3,6H2,(H,15,16)(H2,14,17,18)
InChIKeyYVOPKPJBIQDZPP-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.52
Rot. Bonds3

About 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide

3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide (PubChem CID 82921062) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide
PubChem CID82921062
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OC2CCCCNC2=O)c(F)c1
InChIInChI=1S/C12H15FN2O4S/c13-9-7-8(20(14,17)18)4-5-10(9)19-11-3-1-2-6-15-12(11)16/h4-5,7,11H,1-3,6H2,(H,15,16)(H2,14,17,18)
InChIKeyYVOPKPJBIQDZPP-UHFFFAOYSA-N
XLogP0.52
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The IUPAC name of 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide (CID 82921062) is 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide is NS(=O)(=O)c1ccc(OC2CCCCNC2=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The InChIKey is YVOPKPJBIQDZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c13-9-7-8(20(14,17)18)4-5-10(9)19-11-3-1-2-6-15-12(11)16/h4-5,7,11H,1-3,6H2,(H,15,16)(H2,14,17,18).
What are the key properties of 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide has a molecular weight of 302.33 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide is sourced from PubChem (CID 82921062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).