(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide

C12H12ClFN2O4S — CID 124591586

IUPAC(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H12ClFN2O4S/c1-21(19,20)15-12(18)7-4-11(17)16(6-7)8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,15,18)/t7-/m0/s1
InChIKeyIOCCYRREUONWSP-ZETCQYMHSA-N
MW334.76 g/mol
LogP0.91
Rot. Bonds3

About (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 124591586) has the molecular formula C12H12ClFN2O4S and a molecular weight of 334.76 g/mol. Its IUPAC name is (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
PubChem CID124591586
Molecular FormulaC12H12ClFN2O4S
Molecular Weight334.76 g/mol
Exact Mass334.02
IUPAC Name(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H12ClFN2O4S/c1-21(19,20)15-12(18)7-4-11(17)16(6-7)8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,15,18)/t7-/m0/s1
InChIKeyIOCCYRREUONWSP-ZETCQYMHSA-N
XLogP0.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 155525716
(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 120525907
4-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 120534750
N-(1-carbamoylcyclopropyl)-1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 146124222
1-(2,3-dihydro-1H-inden-5-yl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154255
7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
CID 120524006
2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 120520365
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(4-chloro-3-fluorophenyl)-N-(2,7-naphthyridin-1-yl)-5-oxopyrrolidine-3-carboxamide
CID 167953080
N-(3-chloro-2-methylphenyl)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42939717
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
(3S)-1-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 120514003

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide (CID 124591586) is (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide is CS(=O)(=O)NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IOCCYRREUONWSP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12ClFN2O4S/c1-21(19,20)15-12(18)7-4-11(17)16(6-7)8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,15,18)/t7-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 334.76 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124591586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).