(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C13H14N2O5S — CID 106996500

IUPAC(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C13H14N2O5S/c1-8-4-9(6-14)2-3-12(8)21(19,20)15-7-10(16)5-11(15)13(17)18/h2-4,10-11,16H,5,7H2,1H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyNMLIPJCATDTLFJ-DTIOYNMSSA-N
MW310.33 g/mol
LogP0.08
Rot. Bonds3

About (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 106996500) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID106996500
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C13H14N2O5S/c1-8-4-9(6-14)2-3-12(8)21(19,20)15-7-10(16)5-11(15)13(17)18/h2-4,10-11,16H,5,7H2,1H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyNMLIPJCATDTLFJ-DTIOYNMSSA-N
XLogP0.08
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842309
(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106593338
(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712507
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772
(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 24738114
2-[1-(4-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106996528
(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713529
4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
CID 103862612
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 79000328
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291241

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 106996500) is (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is Cc1cc(C#N)ccc1S(=O)(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NMLIPJCATDTLFJ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-4-9(6-14)2-3-12(8)21(19,20)15-7-10(16)5-11(15)13(17)18/h2-4,10-11,16H,5,7H2,1H3,(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106996500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).