N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide

C21H12ClF3N2O3S — CID 2769179

IUPACN-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide
SMILESN#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H12ClF3N2O3S/c22-16-4-7-18(8-5-16)31(29,30)19-9-6-17(11-14(19)12-26)27-20(28)13-2-1-3-15(10-13)21(23,24)25/h1-11H,(H,27,28)
InChIKeyOGDXAZUEXVZUHK-UHFFFAOYSA-N
MW464.85 g/mol
LogP5.32
Rot. Bonds4

About N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide

N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide (PubChem CID 2769179) has the molecular formula C21H12ClF3N2O3S and a molecular weight of 464.85 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide
PubChem CID2769179
Molecular FormulaC21H12ClF3N2O3S
Molecular Weight464.85 g/mol
Exact Mass464.02
IUPAC NameN-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide
SMILESN#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H12ClF3N2O3S/c22-16-4-7-18(8-5-16)31(29,30)19-9-6-17(11-14(19)12-26)27-20(28)13-2-1-3-15(10-13)21(23,24)25/h1-11H,(H,27,28)
InChIKeyOGDXAZUEXVZUHK-UHFFFAOYSA-N
XLogP5.32
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.85
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742
N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 11864207
2,4-dichloro-N-[3-cyano-4-(4-methylphenyl)sulfonylphenyl]benzamide
CID 2769219
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 34081551
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 104779331
N-[3-fluoro-4-(trifluoromethylsulfonylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 155550237
3-[[3-(trifluoromethyl)phenyl]carbamoyl]benzenesulfonyl chloride
CID 16788394
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 26593108
N-(4-ethynylphenyl)-3-(trifluoromethyl)benzamide
CID 3751377
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide (CID 2769179) is N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide is N#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OGDXAZUEXVZUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O3S/c22-16-4-7-18(8-5-16)31(29,30)19-9-6-17(11-14(19)12-26)27-20(28)13-2-1-3-15(10-13)21(23,24)25/h1-11H,(H,27,28).
What are the key properties of N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide?
N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.85 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 2769179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).