N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H34N4O8S — CID 19314114

About N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314114) has the molecular formula C35H34N4O8S and a molecular weight of 670.74 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314114
• Molecular Formula: C35H34N4O8S
• Molecular Weight: 670.74 g/mol
• Exact Mass: 670.21
• IUPAC Name: N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H34N4O8S/c1-5-32(35(42)36-24-14-16-26(17-15-24)39(43)44)48-27-13-9-12-25(20-27)37-34(41)28(38-33(40)22-10-7-6-8-11-22)18-23-19-30(46-3)31(47-4)21-29(23)45-2/h6-21,32H,5H2,1-4H3,(H,36,42)(H,37,41)(H,38,40)/b28-18+
• InChIKey: SSSUKOMTYZDVKY-MTDXEUNCSA-N
• XLogP: 6.54
• TPSA: 158.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.74
LogP ≤ 5	6.54
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314114) is N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is SSSUKOMTYZDVKY-MTDXEUNCSA-N. The full InChI is InChI=1S/C35H34N4O8S/c1-5-32(35(42)36-24-14-16-26(17-15-24)39(43)44)48-27-13-9-12-25(20-27)37-34(41)28(38-33(40)22-10-7-6-8-11-22)18-23-19-30(46-3)31(47-4)21-29(23)45-2/h6-21,32H,5H2,1-4H3,(H,36,42)(H,37,41)(H,38,40)/b28-18+.

What are the key properties of N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 670.74 g/mol, XLogP of 6.54, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).