N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H29N3O6S — CID 99129897

About N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99129897) has the molecular formula C35H29N3O6S and a molecular weight of 619.70 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99129897
• Molecular Formula: C35H29N3O6S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.18
• IUPAC Name: N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C(=C/c4ccc5c(c4)OCO5)NC(=O)c4ccccc4)c3)C2=O)cc1C
• InChI: InChI=1S/C35H29N3O6S/c1-21-11-13-26(15-22(21)2)38-32(39)19-31(35(38)42)45-27-10-6-9-25(18-27)36-34(41)28(37-33(40)24-7-4-3-5-8-24)16-23-12-14-29-30(17-23)44-20-43-29/h3-18,31H,19-20H2,1-2H3,(H,36,41)(H,37,40)/b28-16-/t31-/m0/s1
• InChIKey: BOSUXYVBDFNFGD-XKNCUGLGSA-N
• XLogP: 5.87
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 99129897) is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C(=C/c4ccc5c(c4)OCO5)NC(=O)c4ccccc4)c3)C2=O)cc1C.

What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BOSUXYVBDFNFGD-XKNCUGLGSA-N. The full InChI is InChI=1S/C35H29N3O6S/c1-21-11-13-26(15-22(21)2)38-32(39)19-31(35(38)42)45-27-10-6-9-25(18-27)36-34(41)28(37-33(40)24-7-4-3-5-8-24)16-23-12-14-29-30(17-23)44-20-43-29/h3-18,31H,19-20H2,1-2H3,(H,36,41)(H,37,40)/b28-16-/t31-/m0/s1.

What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 619.70 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[3-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99129897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).