(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

C13H14ClN3O5S — CID 59520078

IUPAC(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1c(NS(=O)(=O)N2CC[C@H](O)[C@H]2C(=O)O)ccc(C#N)c1Cl
InChIInChI=1S/C13H14ClN3O5S/c1-7-9(3-2-8(6-15)11(7)14)16-23(21,22)17-5-4-10(18)12(17)13(19)20/h2-3,10,12,16,18H,4-5H2,1H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyNKZVQILFXGAMOQ-JQWIXIFHSA-N
MW359.79 g/mol
LogP0.70
Rot. Bonds4

About (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 59520078) has the molecular formula C13H14ClN3O5S and a molecular weight of 359.79 g/mol. Its IUPAC name is (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID59520078
Molecular FormulaC13H14ClN3O5S
Molecular Weight359.79 g/mol
Exact Mass359.03
IUPAC Name(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1c(NS(=O)(=O)N2CC[C@H](O)[C@H]2C(=O)O)ccc(C#N)c1Cl
InChIInChI=1S/C13H14ClN3O5S/c1-7-9(3-2-8(6-15)11(7)14)16-23(21,22)17-5-4-10(18)12(17)13(19)20/h2-3,10,12,16,18H,4-5H2,1H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyNKZVQILFXGAMOQ-JQWIXIFHSA-N
XLogP0.70
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 59520078) is (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is Cc1c(NS(=O)(=O)N2CC[C@H](O)[C@H]2C(=O)O)ccc(C#N)c1Cl.
What is the InChIKey of (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NKZVQILFXGAMOQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H14ClN3O5S/c1-7-9(3-2-8(6-15)11(7)14)16-23(21,22)17-5-4-10(18)12(17)13(19)20/h2-3,10,12,16,18H,4-5H2,1H3,(H,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 359.79 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59520078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).