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

C32H25N5O8S2 — CID 21172798

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

N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21172798) has the molecular formula C32H25N5O8S2 and a molecular weight of 671.71 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21172798
• Molecular Formula: C32H25N5O8S2
• Molecular Weight: 671.71 g/mol
• Exact Mass: 671.11
• IUPAC Name: N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: NS(=O)(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C32H25N5O8S2/c33-47(44,45)26-16-12-23(13-17-26)36-29(38)19-28(32(36)41)46-25-14-8-22(9-15-25)34-31(40)27(35-30(39)21-4-2-1-3-5-21)18-20-6-10-24(11-7-20)37(42)43/h1-18,28H,19H2,(H,34,40)(H,35,39)(H2,33,44,45)/b27-18-
• InChIKey: SXPULWJMKWTHDC-IMRQLAEWSA-N
• XLogP: 4.08
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.71
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21172798) is N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-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]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is NS(=O)(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1.

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

The InChIKey is SXPULWJMKWTHDC-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H25N5O8S2/c33-47(44,45)26-16-12-23(13-17-26)36-29(38)19-28(32(36)41)46-25-14-8-22(9-15-25)34-31(40)27(35-30(39)21-4-2-1-3-5-21)18-20-6-10-24(11-7-20)37(42)43/h1-18,28H,19H2,(H,34,40)(H,35,39)(H2,33,44,45)/b27-18-.

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

N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 671.71 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21172798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).