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

C29H25Cl4FN2O6S2 — CID 44595254

IUPAC3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N(CCO)Cc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C29H25Cl4FN2O6S2/c30-22-11-23(31)13-26(12-22)43(39,40)35(9-10-37)16-19-1-3-20(4-2-19)17-36(18-21-5-7-25(34)8-6-21)44(41,42)28-15-24(32)14-27(33)29(28)38/h1-8,11-15,37-38H,9-10,16-18H2
InChIKeyYQBSFCVKPQCGKT-UHFFFAOYSA-N
MW722.47 g/mol
LogP6.72
Rot. Bonds12

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

3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (PubChem CID 44595254) has the molecular formula C29H25Cl4FN2O6S2 and a molecular weight of 722.47 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
PubChem CID44595254
Molecular FormulaC29H25Cl4FN2O6S2
Molecular Weight722.47 g/mol
Exact Mass719.99
IUPAC Name3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N(CCO)Cc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C29H25Cl4FN2O6S2/c30-22-11-23(31)13-26(12-22)43(39,40)35(9-10-37)16-19-1-3-20(4-2-19)17-36(18-21-5-7-25(34)8-6-21)44(41,42)28-15-24(32)14-27(33)29(28)38/h1-8,11-15,37-38H,9-10,16-18H2
InChIKeyYQBSFCVKPQCGKT-UHFFFAOYSA-N
XLogP6.72
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.47
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (CID 44595254) is 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is O=S(=O)(c1cc(Cl)cc(Cl)c1)N(CCO)Cc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is YQBSFCVKPQCGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl4FN2O6S2/c30-22-11-23(31)13-26(12-22)43(39,40)35(9-10-37)16-19-1-3-20(4-2-19)17-36(18-21-5-7-25(34)8-6-21)44(41,42)28-15-24(32)14-27(33)29(28)38/h1-8,11-15,37-38H,9-10,16-18H2.
What are the key properties of 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 722.47 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 44595254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).