3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid

C13H15Cl2NO4S — CID 43419773

IUPAC3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)N2CCCCCC2)c1Cl
InChIInChI=1S/C13H15Cl2NO4S/c14-9-7-10(13(17)18)12(15)11(8-9)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18)
InChIKeyZVGAWYZYPMPIAQ-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.26
Rot. Bonds3

About 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid

3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid (PubChem CID 43419773) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
PubChem CID43419773
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)N2CCCCCC2)c1Cl
InChIInChI=1S/C13H15Cl2NO4S/c14-9-7-10(13(17)18)12(15)11(8-9)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18)
InChIKeyZVGAWYZYPMPIAQ-UHFFFAOYSA-N
XLogP3.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic 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

3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 63219584
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
CID 82883111
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 21240790
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82875851

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid (CID 43419773) is 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)N2CCCCCC2)c1Cl.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid?
The InChIKey is ZVGAWYZYPMPIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c14-9-7-10(13(17)18)12(15)11(8-9)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18).
What are the key properties of 3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid?
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid has a molecular weight of 352.24 g/mol, XLogP of 3.26, 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)-2,5-dichlorobenzoic acid is sourced from PubChem (CID 43419773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).