N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H30ClN3O3S — CID 19305613

About N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305613) has the molecular formula C33H30ClN3O3S and a molecular weight of 584.14 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305613
• Molecular Formula: C33H30ClN3O3S
• Molecular Weight: 584.14 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)c1C
• InChI: InChI=1S/C33H30ClN3O3S/c1-21-10-7-17-29(22(21)2)36-31(38)23(3)41-28-16-9-15-27(20-28)35-33(40)30(19-24-11-8-14-26(34)18-24)37-32(39)25-12-5-4-6-13-25/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-19-
• InChIKey: CIKKCBMTJRKWMR-FSGOGVSDSA-N
• XLogP: 7.49
• 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	584.14
LogP ≤ 5	7.49
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-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305613) is N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)c1C.

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

The InChIKey is CIKKCBMTJRKWMR-FSGOGVSDSA-N. The full InChI is InChI=1S/C33H30ClN3O3S/c1-21-10-7-17-29(22(21)2)36-31(38)23(3)41-28-16-9-15-27(20-28)35-33(40)30(19-24-11-8-14-26(34)18-24)37-32(39)25-12-5-4-6-13-25/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-19-.

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

N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 584.14 g/mol, XLogP of 7.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).