N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H37N3O3S — CID 19313257

About N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19313257) has the molecular formula C36H37N3O3S and a molecular weight of 591.78 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19313257
• Molecular Formula: C36H37N3O3S
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.26
• IUPAC Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2C)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C36H37N3O3S/c1-5-33(36(42)37-29-20-18-26(19-21-29)24(2)3)43-31-17-11-16-30(23-31)38-35(41)32(22-28-15-10-9-12-25(28)4)39-34(40)27-13-7-6-8-14-27/h6-24,33H,5H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)/b32-22-
• InChIKey: APZFLHXEQRLEQT-JDCMOKTRSA-N
• XLogP: 8.04
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	8.04
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)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19313257) is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2C)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is APZFLHXEQRLEQT-JDCMOKTRSA-N. The full InChI is InChI=1S/C36H37N3O3S/c1-5-33(36(42)37-29-20-18-26(19-21-29)24(2)3)43-31-17-11-16-30(23-31)38-35(41)32(22-28-15-10-9-12-25(28)4)39-34(40)27-13-7-6-8-14-27/h6-24,33H,5H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)/b32-22-.

What are the key properties of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 591.78 g/mol, XLogP of 8.04, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).