N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C36H27Cl2N3O3S — CID 21383649

IUPACN-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H27Cl2N3O3S/c37-29-17-10-18-30(32(29)38)40-36(44)33(25-13-6-2-7-14-25)45-28-21-19-27(20-22-28)39-35(43)31(23-24-11-4-1-5-12-24)41-34(42)26-15-8-3-9-16-26/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b31-23-
InChIKeyPJZNSWWPXVBSLO-SXBRIOAWSA-N
MW652.60 g/mol
LogP8.88
Rot. Bonds10

About N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 21383649) has the molecular formula C36H27Cl2N3O3S and a molecular weight of 652.60 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID21383649
Molecular FormulaC36H27Cl2N3O3S
Molecular Weight652.60 g/mol
Exact Mass651.12
IUPAC NameN-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H27Cl2N3O3S/c37-29-17-10-18-30(32(29)38)40-36(44)33(25-13-6-2-7-14-25)45-28-21-19-27(20-22-28)39-35(43)31(23-24-11-4-1-5-12-24)41-34(42)26-15-8-3-9-16-26/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b31-23-
InChIKeyPJZNSWWPXVBSLO-SXBRIOAWSA-N
XLogP8.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 58.88
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-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188237
N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304960
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190547
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187810
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191170
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305824
N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384897
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311872
N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309568
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187600
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384900

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 21383649) is N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is PJZNSWWPXVBSLO-SXBRIOAWSA-N. The full InChI is InChI=1S/C36H27Cl2N3O3S/c37-29-17-10-18-30(32(29)38)40-36(44)33(25-13-6-2-7-14-25)45-28-21-19-27(20-22-28)39-35(43)31(23-24-11-4-1-5-12-24)41-34(42)26-15-8-3-9-16-26/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b31-23-.
What are the key properties of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 652.60 g/mol, XLogP of 8.88, 10 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-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).