N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H30ClN3O4S — CID 19309203

About N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309203) has the molecular formula C33H30ClN3O4S and a molecular weight of 600.14 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309203
• Molecular Formula: C33H30ClN3O4S
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.16
• IUPAC Name: N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H30ClN3O4S/c1-3-30(33(40)35-25-18-16-24(34)17-19-25)42-27-14-9-13-26(21-27)36-32(39)28(20-23-12-7-8-15-29(23)41-2)37-31(38)22-10-5-4-6-11-22/h4-21,30H,3H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)/b28-20+
• InChIKey: PIPXXLDXGFZBRK-VFCFBJKWSA-N
• XLogP: 7.27
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.14
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309203) is N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is PIPXXLDXGFZBRK-VFCFBJKWSA-N. The full InChI is InChI=1S/C33H30ClN3O4S/c1-3-30(33(40)35-25-18-16-24(34)17-19-25)42-27-14-9-13-26(21-27)36-32(39)28(20-23-12-7-8-15-29(23)41-2)37-31(38)22-10-5-4-6-11-22/h4-21,30H,3H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)/b28-20+.

What are the key properties of N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 600.14 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).