4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C15H13ClN4O2S — CID 57335202

IUPAC4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n1
InChIInChI=1S/C15H13ClN4O2S/c16-12-3-1-2-4-13(12)23(21,22)11-6-8-20(10-11)15-5-7-18-14(9-17)19-15/h1-5,7,11H,6,8,10H2/t11-/m0/s1
InChIKeyWUVOZILMFRHSIU-NSHDSACASA-N
MW348.82 g/mol
LogP2.05
Rot. Bonds3

About 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335202) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335202
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n1
InChIInChI=1S/C15H13ClN4O2S/c16-12-3-1-2-4-13(12)23(21,22)11-6-8-20(10-11)15-5-7-18-14(9-17)19-15/h1-5,7,11H,6,8,10H2/t11-/m0/s1
InChIKeyWUVOZILMFRHSIU-NSHDSACASA-N
XLogP2.05
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335202) is 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n1.
What is the InChIKey of 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is WUVOZILMFRHSIU-NSHDSACASA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c16-12-3-1-2-4-13(12)23(21,22)11-6-8-20(10-11)15-5-7-18-14(9-17)19-15/h1-5,7,11H,6,8,10H2/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 348.82 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).