3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide

C33H24Cl4F2N2O7S2 — CID 86659762

About 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide

3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide (PubChem CID 86659762) has the molecular formula C33H24Cl4F2N2O7S2 and a molecular weight of 804.50 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide
• PubChem CID: 86659762
• Molecular Formula: C33H24Cl4F2N2O7S2
• Molecular Weight: 804.50 g/mol
• Exact Mass: 801.97
• IUPAC Name: 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide
• SMILES: O=S(=O)(NCc1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc(Oc2ccc(F)cc2)c1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C33H24Cl4F2N2O7S2/c34-22-12-28(36)32(42)30(14-22)49(44,45)40-16-20-9-21(11-27(10-20)48-26-7-5-25(39)6-8-26)18-41(17-19-1-3-24(38)4-2-19)50(46,47)31-15-23(35)13-29(37)33(31)43/h1-15,40,42-43H,16-18H2
• InChIKey: LZDZXPCAALHBEV-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.50
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide (CID 86659762) is 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide.

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

The canonical SMILES for 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide is O=S(=O)(NCc1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc(Oc2ccc(F)cc2)c1)c1cc(Cl)cc(Cl)c1O.

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

The InChIKey is LZDZXPCAALHBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl4F2N2O7S2/c34-22-12-28(36)32(42)30(14-22)49(44,45)40-16-20-9-21(11-27(10-20)48-26-7-5-25(39)6-8-26)18-41(17-19-1-3-24(38)4-2-19)50(46,47)31-15-23(35)13-29(37)33(31)43/h1-15,40,42-43H,16-18H2.

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

3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 804.50 g/mol, XLogP of 8.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenoxy)phenyl]methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 86659762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).