N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C31H24BrCl2N3O3S — CID 19315113

About N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315113) has the molecular formula C31H24BrCl2N3O3S and a molecular weight of 669.43 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315113
• Molecular Formula: C31H24BrCl2N3O3S
• Molecular Weight: 669.43 g/mol
• Exact Mass: 667.01
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H24BrCl2N3O3S/c1-19(29(38)36-27-15-14-23(33)17-26(27)34)41-25-9-5-8-24(18-25)35-31(40)28(16-20-10-12-22(32)13-11-20)37-30(39)21-6-3-2-4-7-21/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-16-
• InChIKey: QQBHWEDKEPPYHX-NTFVMDSBSA-N
• XLogP: 8.28
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.43
LogP ≤ 5	8.28
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-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315113) is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is QQBHWEDKEPPYHX-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H24BrCl2N3O3S/c1-19(29(38)36-27-15-14-23(33)17-26(27)34)41-25-9-5-8-24(18-25)35-31(40)28(16-20-10-12-22(32)13-11-20)37-30(39)21-6-3-2-4-7-21/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-16-.

What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 669.43 g/mol, XLogP of 8.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).