N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H32ClN3O5S — CID 19306065

About N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306065) has the molecular formula C34H32ClN3O5S and a molecular weight of 630.17 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306065
• Molecular Formula: C34H32ClN3O5S
• Molecular Weight: 630.17 g/mol
• Exact Mass: 629.18
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C34H32ClN3O5S/c1-4-31(34(41)37-26-18-27(42-2)21-28(19-26)43-3)44-29-12-8-11-25(20-29)36-33(40)30(17-22-13-15-24(35)16-14-22)38-32(39)23-9-6-5-7-10-23/h5-21,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-17-
• InChIKey: BCLRUOPROUPWCS-LQNQUEJISA-N
• XLogP: 7.28
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.17
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306065) is N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(OC)cc(OC)c1.

What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BCLRUOPROUPWCS-LQNQUEJISA-N. The full InChI is InChI=1S/C34H32ClN3O5S/c1-4-31(34(41)37-26-18-27(42-2)21-28(19-26)43-3)44-29-12-8-11-25(20-29)36-33(40)30(17-22-13-15-24(35)16-14-22)38-32(39)23-9-6-5-7-10-23/h5-21,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-17-.

What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 630.17 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).