N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C41H39N3O3S — CID 19311301

About N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311301) has the molecular formula C41H39N3O3S and a molecular weight of 653.85 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19311301
• Molecular Formula: C41H39N3O3S
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.27
• IUPAC Name: N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1C
• InChI: InChI=1S/C41H39N3O3S/c1-27(2)31-23-21-30(22-24-31)25-37(44-39(45)33-16-9-6-10-17-33)40(46)42-34-18-12-19-35(26-34)48-38(32-14-7-5-8-15-32)41(47)43-36-20-11-13-28(3)29(36)4/h5-27,38H,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b37-25+
• InChIKey: SNDIZSFUVDFBSM-AUGOTPMTSA-N
• XLogP: 9.31
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	9.31
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-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311301) is N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1C.

What is the InChIKey of N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is SNDIZSFUVDFBSM-AUGOTPMTSA-N. The full InChI is InChI=1S/C41H39N3O3S/c1-27(2)31-23-21-30(22-24-31)25-37(44-39(45)33-16-9-6-10-17-33)40(46)42-34-18-12-19-35(26-34)48-38(32-14-7-5-8-15-32)41(47)43-36-20-11-13-28(3)29(36)4/h5-27,38H,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b37-25+.

What are the key properties of N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 653.85 g/mol, XLogP of 9.31, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).