N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H27ClN2O3S — CID 19301118

IUPACN-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C36H27ClN2O3S/c37-32-17-8-7-14-29(32)22-33(39-35(41)28-12-5-2-6-13-28)36(42)38-30-15-9-16-31(23-30)43-24-34(40)27-20-18-26(19-21-27)25-10-3-1-4-11-25/h1-23H,24H2,(H,38,42)(H,39,41)/b33-22-
InChIKeyXUPYIDYWOQPKJO-NVMPUMLXSA-N
MW603.14 g/mol
LogP8.39
Rot. Bonds10

About N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19301118) has the molecular formula C36H27ClN2O3S and a molecular weight of 603.14 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19301118
Molecular FormulaC36H27ClN2O3S
Molecular Weight603.14 g/mol
Exact Mass602.14
IUPAC NameN-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C36H27ClN2O3S/c37-32-17-8-7-14-29(32)22-33(39-35(41)28-12-5-2-6-13-28)36(42)38-30-15-9-16-31(23-30)43-24-34(40)27-20-18-26(19-21-27)25-10-3-1-4-11-25/h1-23H,24H2,(H,38,42)(H,39,41)/b33-22-
InChIKeyXUPYIDYWOQPKJO-NVMPUMLXSA-N
XLogP8.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 58.39
H-Bond Donors ≤ 52
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)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301496
N-[(Z)-3-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301173
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301116
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301113
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301486
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301114
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783221
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301089
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301776
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19301118) is N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is XUPYIDYWOQPKJO-NVMPUMLXSA-N. The full InChI is InChI=1S/C36H27ClN2O3S/c37-32-17-8-7-14-29(32)22-33(39-35(41)28-12-5-2-6-13-28)36(42)38-30-15-9-16-31(23-30)43-24-34(40)27-20-18-26(19-21-27)25-10-3-1-4-11-25/h1-23H,24H2,(H,38,42)(H,39,41)/b33-22-.
What are the key properties of N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 603.14 g/mol, XLogP of 8.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).