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

C15H12ClFN4O2S — CID 154463028

IUPAC4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C15H12ClFN4O2S/c16-12-7-10(17)1-2-13(12)24(22,23)11-4-6-21(9-11)15-3-5-19-14(8-18)20-15/h1-3,5,7,11H,4,6,9H2/t11-/m0/s1
InChIKeyJQHIRBGNSKRQBB-NSHDSACASA-N
MW366.81 g/mol
LogP2.19
Rot. Bonds3

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

4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 154463028) has the molecular formula C15H12ClFN4O2S and a molecular weight of 366.81 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID154463028
Molecular FormulaC15H12ClFN4O2S
Molecular Weight366.81 g/mol
Exact Mass366.04
IUPAC Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C15H12ClFN4O2S/c16-12-7-10(17)1-2-13(12)24(22,23)11-4-6-21(9-11)15-3-5-19-14(8-18)20-15/h1-3,5,7,11H,4,6,9H2/t11-/m0/s1
InChIKeyJQHIRBGNSKRQBB-NSHDSACASA-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

5-(4-Chloro-benzenesulfonyl)-pyrimidine-2,4-diamine
CID 2819040
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335494
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57335919
(S)-2-(3-(2-chloro-4-fluorophenylsulfonyl)pyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 57334444
6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334445
4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335202
4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335493
4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335495
5-(4-Chlorophenyl)sulfonyl-2-methylpyrimidin-4-amine
CID 2819036
(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
CID 2819209
5-(4-Chlorophenyl)sulfonyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 2819043

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 154463028) is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is JQHIRBGNSKRQBB-NSHDSACASA-N. The full InChI is InChI=1S/C15H12ClFN4O2S/c16-12-7-10(17)1-2-13(12)24(22,23)11-4-6-21(9-11)15-3-5-19-14(8-18)20-15/h1-3,5,7,11H,4,6,9H2/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-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 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 154463028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).