3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid

C13H16ClNO4S — CID 2318451

IUPAC3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H16ClNO4S/c14-11-6-5-10(13(16)17)9-12(11)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKeyBXTRTBOJIIUKFA-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.60
Rot. Bonds3

About 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid

3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid (PubChem CID 2318451) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid
PubChem CID2318451
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H16ClNO4S/c14-11-6-5-10(13(16)17)9-12(11)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKeyBXTRTBOJIIUKFA-UHFFFAOYSA-N
XLogP2.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
CID 767893
4-Chloro-3-sulfamoylbenzoic acid
CID 14568
4-Chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-Chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1070198
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
CID 767908
2-Chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
5-(1-Azepanylsulfonyl)-2,4-dichlorobenzoic acid
CID 1070093
2-Chloro-5-{[isopropyl(methyl)amino]sulfonyl}benzoic acid
CID 2555978
3-(Benzylsulfamoyl)-4-chlorobenzoic acid
CID 683830
3-(Azepan-1-ylsulfonyl)benzoic acid
CID 690607
4-Chloro-3-(piperidine-1-sulfonyl)-benzoic acid
CID 767899

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid (CID 2318451) is 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid?
The InChIKey is BXTRTBOJIIUKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-11-6-5-10(13(16)17)9-12(11)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 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid?
3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.60, 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)-4-chlorobenzoic acid is sourced from PubChem (CID 2318451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).