1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C13H16ClNO4S — CID 63149607

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H16ClNO4S/c1-9-10(14)4-3-5-11(9)20(18,19)15-7-6-13(2,8-15)12(16)17/h3-5H,6-8H2,1-2H3,(H,16,17)
InChIKeyCJQUJDPYNYHFGX-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.13
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63149607) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63149607
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H16ClNO4S/c1-9-10(14)4-3-5-11(9)20(18,19)15-7-6-13(2,8-15)12(16)17/h3-5H,6-8H2,1-2H3,(H,16,17)
InChIKeyCJQUJDPYNYHFGX-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145484
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071011
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088208
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 53070929
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088155
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
1-(2-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123808

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 63149607) is 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is Cc1c(Cl)cccc1S(=O)(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CJQUJDPYNYHFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-10(14)4-3-5-11(9)20(18,19)15-7-6-13(2,8-15)12(16)17/h3-5H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.79 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).