2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H18ClF3N2O4S — CID 22785218

IUPAC2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H18ClF3N2O4S/c1-13(21(31)30-20-11-6-14(25)12-19(20)24(26,27)28)35-16-9-7-15(8-10-16)29-22(32)17-4-2-3-5-18(17)23(33)34/h2-13H,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyDXLNLXDRDYMBJE-UHFFFAOYSA-N
MW522.93 g/mol
LogP6.43
Rot. Bonds7

About 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785218) has the molecular formula C24H18ClF3N2O4S and a molecular weight of 522.93 g/mol. Its IUPAC name is 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785218
Molecular FormulaC24H18ClF3N2O4S
Molecular Weight522.93 g/mol
Exact Mass522.06
IUPAC Name2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H18ClF3N2O4S/c1-13(21(31)30-20-11-6-14(25)12-19(20)24(26,27)28)35-16-9-7-15(8-10-16)29-22(32)17-4-2-3-5-18(17)23(33)34/h2-13H,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyDXLNLXDRDYMBJE-UHFFFAOYSA-N
XLogP6.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.93
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786618
2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785193
N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 23095264
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785836
2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785194
N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188111
3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18904701
N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170728
8-[[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785218) is 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is DXLNLXDRDYMBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O4S/c1-13(21(31)30-20-11-6-14(25)12-19(20)24(26,27)28)35-16-9-7-15(8-10-16)29-22(32)17-4-2-3-5-18(17)23(33)34/h2-13H,1H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 522.93 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).