2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid

C12H13Cl2NO4S — CID 61227210

IUPAC2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2Cl)C1
InChIInChI=1S/C12H13Cl2NO4S/c1-7-4-5-15(6-7)20(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyOXCSYXBAFVNUKT-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.72
Rot. Bonds3

About 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid

2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 61227210) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID61227210
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2Cl)C1
InChIInChI=1S/C12H13Cl2NO4S/c1-7-4-5-15(6-7)20(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyOXCSYXBAFVNUKT-UHFFFAOYSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic 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

2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227010
(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 124680623
2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429187
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 99828026
2,6-dichloro-3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247630
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
(3R)-1-(2,4-dichlorophenyl)sulfonyl-3-methylpiperidine
CID 27210471
4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 6952489
4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748532
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 61227210) is 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid is CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2Cl)C1.
What is the InChIKey of 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is OXCSYXBAFVNUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-7-4-5-15(6-7)20(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17).
What are the key properties of 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 338.21 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 61227210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).