N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C37H30ClN3O3S — CID 19304958

About N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304958) has the molecular formula C37H30ClN3O3S and a molecular weight of 632.19 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19304958
• Molecular Formula: C37H30ClN3O3S
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.17
• IUPAC Name: N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C37H30ClN3O3S/c1-25-20-21-30(24-32(25)38)40-37(44)34(27-14-7-3-8-15-27)45-31-19-11-18-29(23-31)39-36(43)33(22-26-12-5-2-6-13-26)41-35(42)28-16-9-4-10-17-28/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)/b33-22-
• InChIKey: RJVDJDMJOOJEHN-NVMPUMLXSA-N
• XLogP: 8.53
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	8.53
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)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304958) is N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl.

What is the InChIKey of N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is RJVDJDMJOOJEHN-NVMPUMLXSA-N. The full InChI is InChI=1S/C37H30ClN3O3S/c1-25-20-21-30(24-32(25)38)40-37(44)34(27-14-7-3-8-15-27)45-31-19-11-18-29(23-31)39-36(43)33(22-26-12-5-2-6-13-26)41-35(42)28-16-9-4-10-17-28/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)/b33-22-.

What are the key properties of N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 632.19 g/mol, XLogP of 8.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).