N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C35H34ClN3O4S — CID 19311126

About N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311126) has the molecular formula C35H34ClN3O4S and a molecular weight of 628.19 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19311126
• Molecular Formula: C35H34ClN3O4S
• Molecular Weight: 628.19 g/mol
• Exact Mass: 627.20
• IUPAC Name: N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(Cl)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C35H34ClN3O4S/c1-22(2)25-15-13-24(14-16-25)19-31(39-34(41)26-9-6-5-7-10-26)35(42)37-28-11-8-12-29(21-28)44-23(3)33(40)38-30-20-27(36)17-18-32(30)43-4/h5-23H,1-4H3,(H,37,42)(H,38,40)(H,39,41)/b31-19+
• InChIKey: SYXGIUZHSDFLSX-ZCTHSVRISA-N
• XLogP: 8.00
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.19
LogP ≤ 5	8.00
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-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311126) is N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is COc1ccc(Cl)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is SYXGIUZHSDFLSX-ZCTHSVRISA-N. The full InChI is InChI=1S/C35H34ClN3O4S/c1-22(2)25-15-13-24(14-16-25)19-31(39-34(41)26-9-6-5-7-10-26)35(42)37-28-11-8-12-29(21-28)44-23(3)33(40)38-30-20-27(36)17-18-32(30)43-4/h5-23H,1-4H3,(H,37,42)(H,38,40)(H,39,41)/b31-19+.

What are the key properties of N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 628.19 g/mol, XLogP of 8.00, 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-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).