N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H29Cl2N3O3S — CID 19306637

About N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306637) has the molecular formula C36H29Cl2N3O3S and a molecular weight of 654.62 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306637
• Molecular Formula: C36H29Cl2N3O3S
• Molecular Weight: 654.62 g/mol
• Exact Mass: 653.13
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C36H29Cl2N3O3S/c1-2-32(36(44)40-28-19-18-23-10-6-7-13-25(23)20-28)45-29-16-9-15-27(22-29)39-35(43)31(21-26-14-8-17-30(37)33(26)38)41-34(42)24-11-4-3-5-12-24/h3-22,32H,2H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b31-21+
• InChIKey: WOMGHEXHTDFWAA-NJZRLIGZSA-N
• XLogP: 9.07
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306637) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-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-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is WOMGHEXHTDFWAA-NJZRLIGZSA-N. The full InChI is InChI=1S/C36H29Cl2N3O3S/c1-2-32(36(44)40-28-19-18-23-10-6-7-13-25(23)20-28)45-29-16-9-15-27(22-29)39-35(43)31(21-26-14-8-17-30(37)33(26)38)41-34(42)24-11-4-3-5-12-24/h3-22,32H,2H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b31-21+.

What are the key properties of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 654.62 g/mol, XLogP of 9.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).