1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C12H14ClNO4S — CID 63031664

IUPAC1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H14ClNO4S/c1-8-6-10(13)2-3-11(8)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyVZTNCNARBWTHHB-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.74
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63031664) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63031664
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H14ClNO4S/c1-8-6-10(13)2-3-11(8)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyVZTNCNARBWTHHB-UHFFFAOYSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
N-(2-aminoethyl)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971498
1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98194869
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119964008
1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068483

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 63031664) is 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is Cc1cc(Cl)ccc1S(=O)(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is VZTNCNARBWTHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-8-6-10(13)2-3-11(8)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 303.77 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).