N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C39H36N4O6S2 — CID 19314728

About N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314728) has the molecular formula C39H36N4O6S2 and a molecular weight of 720.87 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314728
• Molecular Formula: C39H36N4O6S2
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.21
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C39H36N4O6S2/c1-2-36(39(46)41-30-18-22-34(23-19-30)51(40,47)48)50-33-15-9-14-31(25-33)42-38(45)35(43-37(44)29-12-7-4-8-13-29)24-27-16-20-32(21-17-27)49-26-28-10-5-3-6-11-28/h3-25,36H,2,26H2,1H3,(H,41,46)(H,42,45)(H,43,44)(H2,40,47,48)/b35-24-
• InChIKey: LTTMTPQVNJVSGJ-BGDIREAQSA-N
• XLogP: 6.83
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314728) is N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is LTTMTPQVNJVSGJ-BGDIREAQSA-N. The full InChI is InChI=1S/C39H36N4O6S2/c1-2-36(39(46)41-30-18-22-34(23-19-30)51(40,47)48)50-33-15-9-14-31(25-33)42-38(45)35(43-37(44)29-12-7-4-8-13-29)24-27-16-20-32(21-17-27)49-26-28-10-5-3-6-11-28/h3-25,36H,2,26H2,1H3,(H,41,46)(H,42,45)(H,43,44)(H2,40,47,48)/b35-24-.

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

N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 720.87 g/mol, XLogP of 6.83, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).