[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H10Cl2N2O3S — CID 168673870

IUPAC[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESN#Cc1cccc(Cl)c1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H10Cl2N2O3S/c13-10-3-1-2-9(5-15)12(10)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2
InChIKeySAFRTQSZGDXOPM-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.13
Rot. Bonds3

About [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673870) has the molecular formula C12H10Cl2N2O3S and a molecular weight of 333.20 g/mol. Its IUPAC name is [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673870
Molecular FormulaC12H10Cl2N2O3S
Molecular Weight333.20 g/mol
Exact Mass331.98
IUPAC Name[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESN#Cc1cccc(Cl)c1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H10Cl2N2O3S/c13-10-3-1-2-9(5-15)12(10)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2
InChIKeySAFRTQSZGDXOPM-UHFFFAOYSA-N
XLogP2.13
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676738
3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
CID 168709631
[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697513
[1-(3-cyano-5-phenylfuran-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674279
[1-(2,6-dichloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673891
[1-(3-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673108
[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674167
[1-(2-chloro-6-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676191
[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673961
[1-(2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682362
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673870) is [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is N#Cc1cccc(Cl)c1N1CC(CS(=O)(=O)Cl)CC1=O.
What is the InChIKey of [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is SAFRTQSZGDXOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3S/c13-10-3-1-2-9(5-15)12(10)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2.
What are the key properties of [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 333.20 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).