N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

C22H15ClF4N2O2S — CID 18904197

IUPACN-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H15ClF4N2O2S/c23-14-6-9-19(18(10-14)22(25,26)27)29-20(30)12-32-17-3-1-2-16(11-17)28-21(31)13-4-7-15(24)8-5-13/h1-11H,12H2,(H,28,31)(H,29,30)
InChIKeyNBWNEUFMPVWFKK-UHFFFAOYSA-N
MW482.89 g/mol
LogP6.48
Rot. Bonds6

About N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 18904197) has the molecular formula C22H15ClF4N2O2S and a molecular weight of 482.89 g/mol. Its IUPAC name is N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID18904197
Molecular FormulaC22H15ClF4N2O2S
Molecular Weight482.89 g/mol
Exact Mass482.05
IUPAC NameN-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H15ClF4N2O2S/c23-14-6-9-19(18(10-14)22(25,26)27)29-20(30)12-32-17-3-1-2-16(11-17)28-21(31)13-4-7-15(24)8-5-13/h1-11H,12H2,(H,28,31)(H,29,30)
InChIKeyNBWNEUFMPVWFKK-UHFFFAOYSA-N
XLogP6.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098202
2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895929
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 23099959
N-[(E)-3-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313470
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904199
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907057
N-[(E)-3-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310014
2-(4-bromophenyl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 5140284
4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896492
N-(3-chlorophenyl)-N'-[4-chloro-2-(trifluoromethyl)phenyl]propanediamide
CID 108954992
N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907055
N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19305668

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (CID 18904197) is N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is O=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is NBWNEUFMPVWFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N2O2S/c23-14-6-9-19(18(10-14)22(25,26)27)29-20(30)12-32-17-3-1-2-16(11-17)28-21(31)13-4-7-15(24)8-5-13/h1-11H,12H2,(H,28,31)(H,29,30).
What are the key properties of N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 482.89 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 18904197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).