2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid

C13H16FNO4S — CID 102919377

IUPAC2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H16FNO4S/c14-10-5-6-11(13(16)17)12(9-10)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKeyXXSAXBOCNLHYBO-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.09
Rot. Bonds3

About 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid

2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid (PubChem CID 102919377) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
PubChem CID102919377
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H16FNO4S/c14-10-5-6-11(13(16)17)12(9-10)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKeyXXSAXBOCNLHYBO-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-morpholin-4-ylsulfonylbenzoic acid
CID 102919371
4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
CID 102919495
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520
4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 102919474
2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 102919651
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-(azepan-1-yl)-4-fluorobenzoic acid
CID 79686942
cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid (CID 102919377) is 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid?
The InChIKey is XXSAXBOCNLHYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-10-5-6-11(13(16)17)12(9-10)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17).
What are the key properties of 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid?
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid is sourced from PubChem (CID 102919377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).