N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H27BrClN3O4S — CID 19315158

About N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315158) has the molecular formula C32H27BrClN3O4S and a molecular weight of 665.01 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315158
• Molecular Formula: C32H27BrClN3O4S
• Molecular Weight: 665.01 g/mol
• Exact Mass: 663.06
• IUPAC Name: N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(Cl)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H27BrClN3O4S/c1-20(30(38)36-27-18-24(34)15-16-29(27)41-2)42-26-10-6-9-25(19-26)35-32(40)28(17-21-11-13-23(33)14-12-21)37-31(39)22-7-4-3-5-8-22/h3-20H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b28-17+
• InChIKey: XDPVGTOWFFKEAK-OGLMXYFKSA-N
• XLogP: 7.64
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.01
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315158) is N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(Cl)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XDPVGTOWFFKEAK-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H27BrClN3O4S/c1-20(30(38)36-27-18-24(34)15-16-29(27)41-2)42-26-10-6-9-25(19-26)35-32(40)28(17-21-11-13-23(33)14-12-21)37-31(39)22-7-4-3-5-8-22/h3-20H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b28-17+.

What are the key properties of N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 665.01 g/mol, XLogP of 7.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).