N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H26F3N3O3S — CID 22189625

IUPACN-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C32H26F3N3O3S/c1-21-9-5-6-12-23(21)19-28(38-30(40)22-10-3-2-4-11-22)31(41)36-24-15-17-25(18-16-24)42-20-29(39)37-27-14-8-7-13-26(27)32(33,34)35/h2-19H,20H2,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-19-
InChIKeyYXUTVOKHKXDLFJ-USHMODERSA-N
MW589.64 g/mol
LogP7.15
Rot. Bonds9

About N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22189625) has the molecular formula C32H26F3N3O3S and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID22189625
Molecular FormulaC32H26F3N3O3S
Molecular Weight589.64 g/mol
Exact Mass589.16
IUPAC NameN-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C32H26F3N3O3S/c1-21-9-5-6-12-23(21)19-28(38-30(40)22-10-3-2-4-11-22)31(41)36-24-15-17-25(18-16-24)42-20-29(39)37-27-14-8-7-13-26(27)32(33,34)35/h2-19H,20H2,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-19-
InChIKeyYXUTVOKHKXDLFJ-USHMODERSA-N
XLogP7.15
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189624
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384617
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189644
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21386087
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22189679
N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 23101693
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187128
N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189662
N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715062
N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190071
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384025

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22189625) is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is YXUTVOKHKXDLFJ-USHMODERSA-N. The full InChI is InChI=1S/C32H26F3N3O3S/c1-21-9-5-6-12-23(21)19-28(38-30(40)22-10-3-2-4-11-22)31(41)36-24-15-17-25(18-16-24)42-20-29(39)37-27-14-8-7-13-26(27)32(33,34)35/h2-19H,20H2,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-19-.
What are the key properties of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 589.64 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).