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

C15H12Cl2N4O2S — CID 57335493

IUPAC4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C15H12Cl2N4O2S/c16-11-2-1-3-12(15(11)17)24(22,23)10-5-7-21(9-10)14-4-6-19-13(8-18)20-14/h1-4,6,10H,5,7,9H2/t10-/m0/s1
InChIKeySMNXNJWDKXQPPZ-JTQLQIEISA-N
MW383.26 g/mol
LogP2.71
Rot. Bonds3

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

4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335493) has the molecular formula C15H12Cl2N4O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335493
Molecular FormulaC15H12Cl2N4O2S
Molecular Weight383.26 g/mol
Exact Mass382.01
IUPAC Name4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C15H12Cl2N4O2S/c16-11-2-1-3-12(15(11)17)24(22,23)10-5-7-21(9-10)14-4-6-19-13(8-18)20-14/h1-4,6,10H,5,7,9H2/t10-/m0/s1
InChIKeySMNXNJWDKXQPPZ-JTQLQIEISA-N
XLogP2.71
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-2-(3-(2-chloro-4-fluorophenylsulfonyl)pyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 57334444
4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335202
(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
CID 2819209
2-[4-(2,3-Dichlorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2526308
5-(4-Chlorophenyl)sulfonyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 2819043
4-(4-((2,3-Dichlorophenyl)sulfonyl)piperazin-1-yl)-6-(pyrrolidin-1-yl)pyrimidine
CID 45503030
2-[3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495348
2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine
CID 141328638
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 154463028
N-[5-[(4-chlorophenyl)sulfonyl]-4-(1-pyrrolidinyl)-2-pyrimidinyl]-N,N-dimethylamine
CID 1487957
2-[4-[2-(2,5-Dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine
CID 8542367
2,3-dichloro-N-(2-propan-2-ylpyrimidin-4-yl)benzenesulfonamide
CID 11551952

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335493) is 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1.
What is the InChIKey of 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is SMNXNJWDKXQPPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12Cl2N4O2S/c16-11-2-1-3-12(15(11)17)24(22,23)10-5-7-21(9-10)14-4-6-19-13(8-18)20-14/h1-4,6,10H,5,7,9H2/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 383.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).