N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C31H26Cl2N4O5S2 — CID 19306520

About N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19306520) has the molecular formula C31H26Cl2N4O5S2 and a molecular weight of 669.61 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19306520
• Molecular Formula: C31H26Cl2N4O5S2
• Molecular Weight: 669.61 g/mol
• Exact Mass: 668.07
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C31H26Cl2N4O5S2/c1-19(29(38)35-22-13-15-25(16-14-22)44(34,41)42)43-24-11-6-10-23(18-24)36-31(40)27(17-21-9-5-12-26(32)28(21)33)37-30(39)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)(H2,34,41,42)/b27-17+
• InChIKey: KSKCFUICHHAMGA-WPWMEQJKSA-N
• XLogP: 6.17
• TPSA: 147.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19306520) is N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is KSKCFUICHHAMGA-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H26Cl2N4O5S2/c1-19(29(38)35-22-13-15-25(16-14-22)44(34,41)42)43-24-11-6-10-23(18-24)36-31(40)27(17-21-9-5-12-26(32)28(21)33)37-30(39)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)(H2,34,41,42)/b27-17+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 669.61 g/mol, XLogP of 6.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).