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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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).