4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide

C36H28Cl4F2N2O5S — CID 58531419

About 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide

4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide (PubChem CID 58531419) has the molecular formula C36H28Cl4F2N2O5S and a molecular weight of 780.50 g/mol. Its IUPAC name is 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide
• PubChem CID: 58531419
• Molecular Formula: C36H28Cl4F2N2O5S
• Molecular Weight: 780.50 g/mol
• Exact Mass: 778.04
• IUPAC Name: 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)N(Cc2ccc(F)cc2)Cc2cc(Cl)cc(Cl)c2)ccc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C36H28Cl4F2N2O5S/c1-49-33-14-25(36(46)43(18-22-2-8-30(41)9-3-22)19-24-12-27(37)15-28(38)13-24)6-7-26(33)21-44(20-23-4-10-31(42)11-5-23)50(47,48)34-17-29(39)16-32(40)35(34)45/h2-17,45H,18-21H2,1H3
• InChIKey: PSMKZDYQFGAODL-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.50
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide (CID 58531419) is 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide is COc1cc(C(=O)N(Cc2ccc(F)cc2)Cc2cc(Cl)cc(Cl)c2)ccc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide?

The InChIKey is PSMKZDYQFGAODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Cl4F2N2O5S/c1-49-33-14-25(36(46)43(18-22-2-8-30(41)9-3-22)19-24-12-27(37)15-28(38)13-24)6-7-26(33)21-44(20-23-4-10-31(42)11-5-23)50(47,48)34-17-29(39)16-32(40)35(34)45/h2-17,45H,18-21H2,1H3.

What are the key properties of 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide?

4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide has a molecular weight of 780.50 g/mol, XLogP of 9.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide is sourced from PubChem (CID 58531419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).