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

C13H13ClN2O4S — CID 129467290

IUPAC(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1
InChIInChI=1S/C13H13ClN2O4S/c1-13(12(17)18)5-6-16(8-13)21(19,20)11-4-2-3-10(14)9(11)7-15/h2-4H,5-6,8H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyZZLFHGXYWGARAJ-ZDUSSCGKSA-N
MW328.78 g/mol
LogP1.70
Rot. Bonds3

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

(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 129467290) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID129467290
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1
InChIInChI=1S/C13H13ClN2O4S/c1-13(12(17)18)5-6-16(8-13)21(19,20)11-4-2-3-10(14)9(11)7-15/h2-4H,5-6,8H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyZZLFHGXYWGARAJ-ZDUSSCGKSA-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 (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 129467290) is (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1.
What is the InChIKey of (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZZLFHGXYWGARAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-13(12(17)18)5-6-16(8-13)21(19,20)11-4-2-3-10(14)9(11)7-15/h2-4H,5-6,8H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-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 (3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129467290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).