N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H25Cl2N3O3S — CID 22189847

IUPACN-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3Cl)cc2)c1
InChIInChI=1S/C31H25Cl2N3O3S/c1-20-7-5-8-21(17-20)18-27(36-30(38)22-9-3-2-4-10-22)31(39)34-23-13-15-24(16-14-23)40-19-28(37)35-26-12-6-11-25(32)29(26)33/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)/b27-18-
InChIKeyRZLKCLNHUBJJCI-IMRQLAEWSA-N
MW590.53 g/mol
LogP7.44
Rot. Bonds9

About N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189847) has the molecular formula C31H25Cl2N3O3S and a molecular weight of 590.53 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22189847
Molecular FormulaC31H25Cl2N3O3S
Molecular Weight590.53 g/mol
Exact Mass589.10
IUPAC NameN-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3Cl)cc2)c1
InChIInChI=1S/C31H25Cl2N3O3S/c1-20-7-5-8-21(17-20)18-27(36-30(38)22-9-3-2-4-10-22)31(39)34-23-13-15-24(16-14-23)40-19-28(37)35-26-12-6-11-25(32)29(26)33/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)/b27-18-
InChIKeyRZLKCLNHUBJJCI-IMRQLAEWSA-N
XLogP7.44
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 57.44
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-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189878
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189843
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386519
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188797
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312592
N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22189836
N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189887
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19313508
N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19715131
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313483
N-[(Z)-3-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192876

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189847) is N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3Cl)cc2)c1.
What is the InChIKey of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RZLKCLNHUBJJCI-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H25Cl2N3O3S/c1-20-7-5-8-21(17-20)18-27(36-30(38)22-9-3-2-4-10-22)31(39)34-23-13-15-24(16-14-23)40-19-28(37)35-26-12-6-11-25(32)29(26)33/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)/b27-18-.
What are the key properties of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 590.53 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).