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

C32H23N5O8S — CID 99679836

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

N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679836) has the molecular formula C32H23N5O8S and a molecular weight of 637.63 g/mol. Its IUPAC name is N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679836
• Molecular Formula: C32H23N5O8S
• Molecular Weight: 637.63 g/mol
• Exact Mass: 637.13
• IUPAC Name: N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C32H23N5O8S/c38-29-19-28(32(41)35(29)23-13-15-25(16-14-23)37(44)45)46-26-8-4-7-22(18-26)33-31(40)27(34-30(39)21-5-2-1-3-6-21)17-20-9-11-24(12-10-20)36(42)43/h1-18,28H,19H2,(H,33,40)(H,34,39)/b27-17-/t28-/m1/s1
• InChIKey: AAQQQTOZXXZUKP-VBSNSAIWSA-N
• XLogP: 5.34
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 99679836) is N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.

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

The InChIKey is AAQQQTOZXXZUKP-VBSNSAIWSA-N. The full InChI is InChI=1S/C32H23N5O8S/c38-29-19-28(32(41)35(29)23-13-15-25(16-14-23)37(44)45)46-26-8-4-7-22(18-26)33-31(40)27(34-30(39)21-5-2-1-3-6-21)17-20-9-11-24(12-10-20)36(42)43/h1-18,28H,19H2,(H,33,40)(H,34,39)/b27-17-/t28-/m1/s1.

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

N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 637.63 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).