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

C34H34N4O5S2 — CID 19311128

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

N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311128) has the molecular formula C34H34N4O5S2 and a molecular weight of 642.80 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19311128
• Molecular Formula: C34H34N4O5S2
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.20
• IUPAC Name: N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C34H34N4O5S2/c1-22(2)25-14-12-24(13-15-25)20-31(38-33(40)26-8-5-4-6-9-26)34(41)37-28-10-7-11-29(21-28)44-23(3)32(39)36-27-16-18-30(19-17-27)45(35,42)43/h4-23H,1-3H3,(H,36,39)(H,37,41)(H,38,40)(H2,35,42,43)/b31-20+
• InChIKey: CJFJREYSIYPMMZ-AJBULDERSA-N
• XLogP: 5.99
• TPSA: 147.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311128) is N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is CJFJREYSIYPMMZ-AJBULDERSA-N. The full InChI is InChI=1S/C34H34N4O5S2/c1-22(2)25-14-12-24(13-15-25)20-31(38-33(40)26-8-5-4-6-9-26)34(41)37-28-10-7-11-29(21-28)44-23(3)32(39)36-27-16-18-30(19-17-27)45(35,42)43/h4-23H,1-3H3,(H,36,39)(H,37,41)(H,38,40)(H2,35,42,43)/b31-20+.

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

N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 642.80 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).