1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

C13H13ClN2O4S — CID 79371022

IUPAC1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H13ClN2O4S/c1-8-11(13(17)18)4-5-16(8)21(19,20)12-6-10(14)3-2-9(12)7-15/h2-3,6,8,11H,4-5H2,1H3,(H,17,18)
InChIKeyOBSRUFXHQRBVQM-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.70
Rot. Bonds3

About 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371022) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371022
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H13ClN2O4S/c1-8-11(13(17)18)4-5-16(8)21(19,20)12-6-10(14)3-2-9(12)7-15/h2-3,6,8,11H,4-5H2,1H3,(H,17,18)
InChIKeyOBSRUFXHQRBVQM-UHFFFAOYSA-N
XLogP1.70
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (CID 79371022) is 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OBSRUFXHQRBVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-8-11(13(17)18)4-5-16(8)21(19,20)12-6-10(14)3-2-9(12)7-15/h2-3,6,8,11H,4-5H2,1H3,(H,17,18).
What are the key properties of 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 328.78 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).