N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H32N4O9S2 — CID 21173130

About N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 21173130) has the molecular formula C35H32N4O9S2 and a molecular weight of 716.79 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 21173130
• Molecular Formula: C35H32N4O9S2
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.16
• IUPAC Name: N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3=O)cc2)cc(OC)c1OC
• InChI: InChI=1S/C35H32N4O9S2/c1-46-28-18-21(19-29(47-2)32(28)48-3)17-27(38-33(41)22-7-5-4-6-8-22)34(42)37-23-9-13-25(14-10-23)49-30-20-31(40)39(35(30)43)24-11-15-26(16-12-24)50(36,44)45/h4-19,30H,20H2,1-3H3,(H,37,42)(H,38,41)(H2,36,44,45)/b27-17-
• InChIKey: BILNCPNVQYPHEH-PKAZHMFMSA-N
• XLogP: 4.19
• TPSA: 183.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 21173130) is N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3=O)cc2)cc(OC)c1OC.

What is the InChIKey of N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is BILNCPNVQYPHEH-PKAZHMFMSA-N. The full InChI is InChI=1S/C35H32N4O9S2/c1-46-28-18-21(19-29(47-2)32(28)48-3)17-27(38-33(41)22-7-5-4-6-8-22)34(42)37-23-9-13-25(14-10-23)49-30-20-31(40)39(35(30)43)24-11-15-26(16-12-24)50(36,44)45/h4-19,30H,20H2,1-3H3,(H,37,42)(H,38,41)(H2,36,44,45)/b27-17-.

What are the key properties of N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 716.79 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21173130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).