N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H27BrClN3O3S — CID 19314962

About N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19314962) has the molecular formula C32H27BrClN3O3S and a molecular weight of 649.01 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19314962
• Molecular Formula: C32H27BrClN3O3S
• Molecular Weight: 649.01 g/mol
• Exact Mass: 647.06
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C32H27BrClN3O3S/c1-2-29(32(40)36-25-14-7-13-24(34)19-25)41-27-16-8-15-26(20-27)35-31(39)28(18-21-9-6-12-23(33)17-21)37-30(38)22-10-4-3-5-11-22/h3-20,29H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b28-18+
• InChIKey: NOSJZUGRKXSZLI-MTDXEUNCSA-N
• XLogP: 8.02
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.01
LogP ≤ 5	8.02
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-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19314962) is N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NOSJZUGRKXSZLI-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H27BrClN3O3S/c1-2-29(32(40)36-25-14-7-13-24(34)19-25)41-27-16-8-15-26(20-27)35-31(39)28(18-21-9-6-12-23(33)17-21)37-30(38)22-10-4-3-5-11-22/h3-20,29H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b28-18+.

What are the key properties of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 649.01 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).