N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide

C36H30Cl2F2N2O8S2 — CID 66616546

About N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide

N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide (PubChem CID 66616546) has the molecular formula C36H30Cl2F2N2O8S2 and a molecular weight of 791.68 g/mol. Its IUPAC name is N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide
• PubChem CID: 66616546
• Molecular Formula: C36H30Cl2F2N2O8S2
• Molecular Weight: 791.68 g/mol
• Exact Mass: 790.08
• IUPAC Name: N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCc2cc(CN(Cc3cccc(S(C)(=O)=O)c3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc(Oc3ccc(F)cc3)c2)c1F
• InChI: InChI=1S/C36H30Cl2F2N2O8S2/c1-49-32-8-4-7-30(34(32)40)36(44)41-19-23-13-24(15-28(14-23)50-27-11-9-26(39)10-12-27)21-42(20-22-5-3-6-29(16-22)51(2,45)46)52(47,48)33-18-25(37)17-31(38)35(33)43/h3-18,43H,19-21H2,1-2H3,(H,41,44)
• InChIKey: OJMMCRAGNMFNKL-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.68
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide (CID 66616546) is N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide.

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

The canonical SMILES for N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide is COc1cccc(C(=O)NCc2cc(CN(Cc3cccc(S(C)(=O)=O)c3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc(Oc3ccc(F)cc3)c2)c1F.

What is the InChIKey of N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide?

The InChIKey is OJMMCRAGNMFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2F2N2O8S2/c1-49-32-8-4-7-30(34(32)40)36(44)41-19-23-13-24(15-28(14-23)50-27-11-9-26(39)10-12-27)21-42(20-22-5-3-6-29(16-22)51(2,45)46)52(47,48)33-18-25(37)17-31(38)35(33)43/h3-18,43H,19-21H2,1-2H3,(H,41,44).

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

N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide has a molecular weight of 791.68 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(3-methylsulfonylphenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-fluoro-3-methoxybenzamide is sourced from PubChem (CID 66616546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).