3-(azepan-1-ylsulfonyl)benzoic acid

C13H17NO4S — CID 690607

IUPAC3-(azepan-1-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H17NO4S/c15-13(16)11-6-5-7-12(10-11)19(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2,(H,15,16)
InChIKeyKDJJBORBRZBZPN-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.95
Rot. Bonds3

About 3-(azepan-1-ylsulfonyl)benzoic acid

3-(azepan-1-ylsulfonyl)benzoic acid (PubChem CID 690607) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)benzoic acid
PubChem CID690607
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(azepan-1-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H17NO4S/c15-13(16)11-6-5-7-12(10-11)19(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2,(H,15,16)
InChIKeyKDJJBORBRZBZPN-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Probenecid
CID 4911
4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
4-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 763651
3-[(4-Methylpiperazin-1-yl)sulfonyl]benzoic acid
CID 1081456
4-(1,3,3-Trimethyl-6-aza-bicyclo[3.2.1]octane-6-sulfonyl)-benzoic acid
CID 3705367
4-(Dimethylsulfamoyl)benzoic acid
CID 14572
3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
3-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 767690
3-((2,2,2-Trifluoroethyl)sulfamoyl)benzoic acid
CID 4992775
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)benzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)benzoic acid (CID 690607) is 3-(azepan-1-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)benzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)benzoic acid?
The InChIKey is KDJJBORBRZBZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)11-6-5-7-12(10-11)19(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2,(H,15,16).
What are the key properties of 3-(azepan-1-ylsulfonyl)benzoic acid?
3-(azepan-1-ylsulfonyl)benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)benzoic acid is sourced from PubChem (CID 690607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).