N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H27Cl2N3O4S — CID 19306501

IUPACN-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C32H27Cl2N3O4S/c1-20(30(38)35-23-14-16-25(41-2)17-15-23)42-26-12-7-11-24(19-26)36-32(40)28(18-22-10-6-13-27(33)29(22)34)37-31(39)21-8-4-3-5-9-21/h3-20H,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b28-18+
InChIKeyGXYRCWXDDMMTAZ-MTDXEUNCSA-N
MW620.56 g/mol
LogP7.53
Rot. Bonds10

About N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306501) has the molecular formula C32H27Cl2N3O4S and a molecular weight of 620.56 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19306501
Molecular FormulaC32H27Cl2N3O4S
Molecular Weight620.56 g/mol
Exact Mass619.11
IUPAC NameN-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C32H27Cl2N3O4S/c1-20(30(38)35-23-14-16-25(41-2)17-15-23)42-26-12-7-11-24(19-26)36-32(40)28(18-22-10-6-13-27(33)29(22)34)37-31(39)21-8-4-3-5-9-21/h3-20H,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b28-18+
InChIKeyGXYRCWXDDMMTAZ-MTDXEUNCSA-N
XLogP7.53
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306717
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306505
N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310245
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319314
N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306465
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306520
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307907
N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307959
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306498
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307076
N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308769
N-[(E)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306488

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306501) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GXYRCWXDDMMTAZ-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H27Cl2N3O4S/c1-20(30(38)35-23-14-16-25(41-2)17-15-23)42-26-12-7-11-24(19-26)36-32(40)28(18-22-10-6-13-27(33)29(22)34)37-31(39)21-8-4-3-5-9-21/h3-20H,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b28-18+.
What are the key properties of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 620.56 g/mol, XLogP of 7.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).