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

C36H37N3O3S — CID 22188102

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

N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22188102) has the molecular formula C36H37N3O3S and a molecular weight of 591.78 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22188102
• Molecular Formula: C36H37N3O3S
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.26
• IUPAC Name: N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c1C
• InChI: InChI=1S/C36H37N3O3S/c1-23(2)28-16-14-27(15-17-28)22-33(39-35(41)29-11-7-6-8-12-29)36(42)37-30-18-20-31(21-19-30)43-26(5)34(40)38-32-13-9-10-24(3)25(32)4/h6-23,26H,1-5H3,(H,37,42)(H,38,40)(H,39,41)/b33-22-
• InChIKey: CQGAVYIPUZJLIB-NVMPUMLXSA-N
• XLogP: 7.96
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	7.96
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-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 22188102) is N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-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-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c1C.

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

The InChIKey is CQGAVYIPUZJLIB-NVMPUMLXSA-N. The full InChI is InChI=1S/C36H37N3O3S/c1-23(2)28-16-14-27(15-17-28)22-33(39-35(41)29-11-7-6-8-12-29)36(42)37-30-18-20-31(21-19-30)43-26(5)34(40)38-32-13-9-10-24(3)25(32)4/h6-23,26H,1-5H3,(H,37,42)(H,38,40)(H,39,41)/b33-22-.

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

N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 591.78 g/mol, XLogP of 7.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).