6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile

C15H12ClFN4O2S — CID 57334445

IUPAC6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C15H12ClFN4O2S/c16-13-5-10(17)1-2-14(13)24(22,23)12-3-4-21(9-12)15-8-19-7-11(6-18)20-15/h1-2,5,7-8,12H,3-4,9H2/t12-/m0/s1
InChIKeyHWLPHWZXMLSNLA-LBPRGKRZSA-N
MW366.81 g/mol
LogP2.19
Rot. Bonds3

About 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile

6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 57334445) has the molecular formula C15H12ClFN4O2S and a molecular weight of 366.81 g/mol. Its IUPAC name is 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID57334445
Molecular FormulaC15H12ClFN4O2S
Molecular Weight366.81 g/mol
Exact Mass366.04
IUPAC Name6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C15H12ClFN4O2S/c16-13-5-10(17)1-2-14(13)24(22,23)12-3-4-21(9-12)15-8-19-7-11(6-18)20-15/h1-2,5,7-8,12H,3-4,9H2/t12-/m0/s1
InChIKeyHWLPHWZXMLSNLA-LBPRGKRZSA-N
XLogP2.19
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334293
(S)-2-(3-(2-chloro-4-fluorophenylsulfonyl)pyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 57334444
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447
(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 57335048
6-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57335199
(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 57335201
2-[3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495348
6-[3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 67495769
6-[3-[2-(Trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 67496095
4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 76514527
[(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 90370633
[(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 90370737

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 57334445) is 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile is N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is HWLPHWZXMLSNLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S/c16-13-5-10(17)1-2-14(13)24(22,23)12-3-4-21(9-12)15-8-19-7-11(6-18)20-15/h1-2,5,7-8,12H,3-4,9H2/t12-/m0/s1.
What are the key properties of 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 366.81 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 57334445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).