2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C29H20ClF3N2O4S — CID 18895786

IUPAC2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1
InChIInChI=1S/C29H20ClF3N2O4S/c30-23-14-13-18(29(31,32)33)15-24(23)35-27(37)25(17-7-2-1-3-8-17)40-20-10-6-9-19(16-20)34-26(36)21-11-4-5-12-22(21)28(38)39/h1-16,25H,(H,34,36)(H,35,37)(H,38,39)
InChIKeyHGBKXXDYVADHEB-UHFFFAOYSA-N
MW585.00 g/mol
LogP7.78
Rot. Bonds8

About 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895786) has the molecular formula C29H20ClF3N2O4S and a molecular weight of 585.00 g/mol. Its IUPAC name is 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895786
Molecular FormulaC29H20ClF3N2O4S
Molecular Weight585.00 g/mol
Exact Mass584.08
IUPAC Name2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1
InChIInChI=1S/C29H20ClF3N2O4S/c30-23-14-13-18(29(31,32)33)15-24(23)35-27(37)25(17-7-2-1-3-8-17)40-20-10-6-9-19(16-20)34-26(36)21-11-4-5-12-22(21)28(38)39/h1-16,25H,(H,34,36)(H,35,37)(H,38,39)
InChIKeyHGBKXXDYVADHEB-UHFFFAOYSA-N
XLogP7.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 18902614
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304975
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306127
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896638
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305839
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315343
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305263
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18904368
4-[[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896666
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21171090

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895786) is 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1.
What is the InChIKey of 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is HGBKXXDYVADHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N2O4S/c30-23-14-13-18(29(31,32)33)15-24(23)35-27(37)25(17-7-2-1-3-8-17)40-20-10-6-9-19(16-20)34-26(36)21-11-4-5-12-22(21)28(38)39/h1-16,25H,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 585.00 g/mol, XLogP of 7.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).