3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C23H17Cl2F3N2O2S — CID 18904701

IUPAC3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H17Cl2F3N2O2S/c1-13(21(31)30-20-9-8-16(25)11-19(20)23(26,27)28)33-18-7-3-6-17(12-18)29-22(32)14-4-2-5-15(24)10-14/h2-13H,1H3,(H,29,32)(H,30,31)
InChIKeyNTXSNIATRBPPSQ-UHFFFAOYSA-N
MW513.37 g/mol
LogP7.38
Rot. Bonds6

About 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18904701) has the molecular formula C23H17Cl2F3N2O2S and a molecular weight of 513.37 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
PubChem CID18904701
Molecular FormulaC23H17Cl2F3N2O2S
Molecular Weight513.37 g/mol
Exact Mass512.03
IUPAC Name3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H17Cl2F3N2O2S/c1-13(21(31)30-20-9-8-16(25)11-19(20)23(26,27)28)33-18-7-3-6-17(12-18)29-22(32)14-4-2-5-15(24)10-14/h2-13H,1H3,(H,29,32)(H,30,31)
InChIKeyNTXSNIATRBPPSQ-UHFFFAOYSA-N
XLogP7.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.37
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(Z)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304758
3-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18904740
6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896145
N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904112
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170728
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904113
2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895831
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218
N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905421
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908145
4-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896407

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 18904701) is 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is CC(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is NTXSNIATRBPPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O2S/c1-13(21(31)30-20-9-8-16(25)11-19(20)23(26,27)28)33-18-7-3-6-17(12-18)29-22(32)14-4-2-5-15(24)10-14/h2-13H,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 513.37 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18904701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).