N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H25ClN4O7S — CID 99679805

About N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679805) has the molecular formula C33H25ClN4O7S and a molecular weight of 657.10 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679805
• Molecular Formula: C33H25ClN4O7S
• Molecular Weight: 657.10 g/mol
• Exact Mass: 656.11
• IUPAC Name: N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1Cl
• InChI: InChI=1S/C33H25ClN4O7S/c1-45-28-15-14-24(18-26(28)34)37-30(39)19-29(33(37)42)46-25-9-5-8-22(17-25)35-32(41)27(36-31(40)21-6-3-2-4-7-21)16-20-10-12-23(13-11-20)38(43)44/h2-18,29H,19H2,1H3,(H,35,41)(H,36,40)/b27-16-/t29-/m1/s1
• InChIKey: KFFAVHGWXZNRNG-YVBHXKDBSA-N
• XLogP: 6.09
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.10
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 99679805) is N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1Cl.

What is the InChIKey of N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KFFAVHGWXZNRNG-YVBHXKDBSA-N. The full InChI is InChI=1S/C33H25ClN4O7S/c1-45-28-15-14-24(18-26(28)34)37-30(39)19-29(33(37)42)46-25-9-5-8-22(17-25)35-32(41)27(36-31(40)21-6-3-2-4-7-21)16-20-10-12-23(13-11-20)38(43)44/h2-18,29H,19H2,1H3,(H,35,41)(H,36,40)/b27-16-/t29-/m1/s1.

What are the key properties of N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 657.10 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).