N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C35H30N4O6S2 — CID 19058887

About N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19058887) has the molecular formula C35H30N4O6S2 and a molecular weight of 666.78 g/mol. Its IUPAC name is N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19058887
• Molecular Formula: C35H30N4O6S2
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.16
• IUPAC Name: N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)o2)cc1
• InChI: InChI=1S/C35H30N4O6S2/c1-23-7-9-24(10-8-23)32-20-15-28(45-32)21-31(39-34(41)25-5-3-2-4-6-25)35(42)38-27-11-16-29(17-12-27)46-22-33(40)37-26-13-18-30(19-14-26)47(36,43)44/h2-21H,22H2,1H3,(H,37,40)(H,38,42)(H,39,41)(H2,36,43,44)/b31-21-
• InChIKey: ZOWZERYTFHLXKA-YQYKVWLJSA-N
• XLogP: 6.04
• TPSA: 160.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	6.04
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)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19058887) is N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)o2)cc1.

What is the InChIKey of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is ZOWZERYTFHLXKA-YQYKVWLJSA-N. The full InChI is InChI=1S/C35H30N4O6S2/c1-23-7-9-24(10-8-23)32-20-15-28(45-32)21-31(39-34(41)25-5-3-2-4-6-25)35(42)38-27-11-16-29(17-12-27)46-22-33(40)37-26-13-18-30(19-14-26)47(36,43)44/h2-21H,22H2,1H3,(H,37,40)(H,38,42)(H,39,41)(H2,36,43,44)/b31-21-.

What are the key properties of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 666.78 g/mol, XLogP of 6.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19058887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).