4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide

C24H17ClF3N3O4S — CID 76568305

IUPAC4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
SMILESN#Cc1cccc(C(F)(F)F)c1Oc1cc(Cl)ccc1C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C24H17ClF3N3O4S/c25-16-4-9-19(21(11-16)35-23-14(12-29)2-1-3-20(23)24(26,27)28)15-10-22(32)31(13-15)17-5-7-18(8-6-17)36(30,33)34/h1-9,11,15H,10,13H2,(H2,30,33,34)
InChIKeyJTKHGJNRPVDCAV-UHFFFAOYSA-N
MW535.93 g/mol
LogP5.19
Rot. Bonds5

About 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide

4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 76568305) has the molecular formula C24H17ClF3N3O4S and a molecular weight of 535.93 g/mol. Its IUPAC name is 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID76568305
Molecular FormulaC24H17ClF3N3O4S
Molecular Weight535.93 g/mol
Exact Mass535.06
IUPAC Name4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
SMILESN#Cc1cccc(C(F)(F)F)c1Oc1cc(Cl)ccc1C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C24H17ClF3N3O4S/c25-16-4-9-19(21(11-16)35-23-14(12-29)2-1-3-20(23)24(26,27)28)15-10-22(32)31(13-15)17-5-7-18(8-6-17)36(30,33)34/h1-9,11,15H,10,13H2,(H2,30,33,34)
InChIKeyJTKHGJNRPVDCAV-UHFFFAOYSA-N
XLogP5.19
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 71029337
4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
CID 89203938
3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide
CID 70966702
4-[(4R)-4-[4-cyano-3-(2-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
CID 89146165
3-[(4R)-4-[4-chloro-3-(3-chloro-2-cyano-6-methylphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;4-[(4R)-4-[3-(2-chloro-6-methylphenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide;4-[(4R)-4-[3-(2-chlorophenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide;4-[(4R)-4-[3-(3-chlorophenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 158835860
3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile
CID 68954061
4-[(4R)-4-(4-chloro-3-hydroxyphenyl)-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 70966696
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479
2-[4-[4-chloro-2-(2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-6-(oxolan-2-yl)pyridine-4-carboxamide
CID 71029346
[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate
CID 175472038
2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile
CID 107111202

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide (CID 76568305) is 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide is N#Cc1cccc(C(F)(F)F)c1Oc1cc(Cl)ccc1C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is JTKHGJNRPVDCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4S/c25-16-4-9-19(21(11-16)35-23-14(12-29)2-1-3-20(23)24(26,27)28)15-10-22(32)31(13-15)17-5-7-18(8-6-17)36(30,33)34/h1-9,11,15H,10,13H2,(H2,30,33,34).
What are the key properties of 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide?
4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 535.93 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-2-[2-cyano-6-(trifluoromethyl)phenoxy]phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 76568305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).