N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H26Cl2N2O5S — CID 19301265

IUPACN-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C32H26Cl2N2O5S/c1-40-24-12-14-30(41-2)21(15-24)16-28(36-31(38)20-7-4-3-5-8-20)32(39)35-23-9-6-10-25(18-23)42-19-29(37)26-13-11-22(33)17-27(26)34/h3-18H,19H2,1-2H3,(H,35,39)(H,36,38)/b28-16-
InChIKeyZFXMPWYAOMWJNN-NTFVMDSBSA-N
MW621.54 g/mol
LogP7.40
Rot. Bonds11

About N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301265) has the molecular formula C32H26Cl2N2O5S and a molecular weight of 621.54 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19301265
Molecular FormulaC32H26Cl2N2O5S
Molecular Weight621.54 g/mol
Exact Mass620.09
IUPAC NameN-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C32H26Cl2N2O5S/c1-40-24-12-14-30(41-2)21(15-24)16-28(36-31(38)20-7-4-3-5-8-20)32(39)35-23-9-6-10-25(18-23)42-19-29(37)26-13-11-22(33)17-27(26)34/h3-18H,19H2,1-2H3,(H,35,39)(H,36,38)/b28-16-
InChIKeyZFXMPWYAOMWJNN-NTFVMDSBSA-N
XLogP7.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.54
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301355
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307988
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301139
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783425
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301625
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301114
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307996
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301113
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308001
4-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19308027
N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301660

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19301265) is N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)c3ccc(Cl)cc3Cl)c2)c1.
What is the InChIKey of N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZFXMPWYAOMWJNN-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H26Cl2N2O5S/c1-40-24-12-14-30(41-2)21(15-24)16-28(36-31(38)20-7-4-3-5-8-20)32(39)35-23-9-6-10-25(18-23)42-19-29(37)26-13-11-22(33)17-27(26)34/h3-18H,19H2,1-2H3,(H,35,39)(H,36,38)/b28-16-.
What are the key properties of N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 621.54 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).