(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid

C16H13ClN4O4S — CID 67496074

IUPAC(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2C(=O)O)n1
InChIInChI=1S/C16H13ClN4O4S/c17-12-3-1-2-4-14(12)26(24,25)11-5-13(16(22)23)21(9-11)15-8-19-7-10(6-18)20-15/h1-4,7-8,11,13H,5,9H2,(H,22,23)/t11-,13+/m0/s1
InChIKeyBZMWBJTYANRQJM-WCQYABFASA-N
MW392.82 g/mol
LogP1.51
Rot. Bonds4

About (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid

(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 67496074) has the molecular formula C16H13ClN4O4S and a molecular weight of 392.82 g/mol. Its IUPAC name is (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID67496074
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC Name(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2C(=O)O)n1
InChIInChI=1S/C16H13ClN4O4S/c17-12-3-1-2-4-14(12)26(24,25)11-5-13(16(22)23)21(9-11)15-8-19-7-10(6-18)20-15/h1-4,7-8,11,13H,5,9H2,(H,22,23)/t11-,13+/m0/s1
InChIKeyBZMWBJTYANRQJM-WCQYABFASA-N
XLogP1.51
TPSA124.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 57335048
1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 67510627
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 142763114
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 68500402
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447
4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335638
(2R,4S)-4-(2-chlorophenyl)sulfonyl-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylic acid
CID 140580366
6-[3-(4-hydroxyphenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57335045
6-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 67496826
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 64588741
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid (CID 67496074) is (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid is N#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2C(=O)O)n1.
What is the InChIKey of (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is BZMWBJTYANRQJM-WCQYABFASA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c17-12-3-1-2-4-14(12)26(24,25)11-5-13(16(22)23)21(9-11)15-8-19-7-10(6-18)20-15/h1-4,7-8,11,13H,5,9H2,(H,22,23)/t11-,13+/m0/s1.
What are the key properties of (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid?
(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 392.82 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67496074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).