N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C38H35N5O5S2 — CID 19308752

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19308752) has the molecular formula C38H35N5O5S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19308752
• Molecular Formula: C38H35N5O5S2
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.21
• IUPAC Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C38H35N5O5S2/c1-43(2)31-20-16-26(17-21-31)24-34(42-36(44)28-12-7-4-8-13-28)37(45)41-30-14-9-15-32(25-30)49-35(27-10-5-3-6-11-27)38(46)40-29-18-22-33(23-19-29)50(39,47)48/h3-25,35H,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H2,39,47,48)/b34-24+
• InChIKey: HADYHGYJXZHTLT-JGRMKTMXSA-N
• XLogP: 6.28
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19308752) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is HADYHGYJXZHTLT-JGRMKTMXSA-N. The full InChI is InChI=1S/C38H35N5O5S2/c1-43(2)31-20-16-26(17-21-31)24-34(42-36(44)28-12-7-4-8-13-28)37(45)41-30-14-9-15-32(25-30)49-35(27-10-5-3-6-11-27)38(46)40-29-18-22-33(23-19-29)50(39,47)48/h3-25,35H,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H2,39,47,48)/b34-24+.

What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 705.86 g/mol, XLogP of 6.28, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).