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

C29H26Cl4FN2O6S2+ — CID 143911555

IUPAC[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1O)N(Cc1ccc(F)cc1)Cc1ccc(C[NH+](CCO)S(=O)(=O)c2cc(Cl)cc(Cl)c2)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/p+1
InChIKeyYQBSFCVKPQCGKT-UHFFFAOYSA-O
MW723.48 g/mol
LogP5.30
Rot. Bonds12

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

[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium (PubChem CID 143911555) has the molecular formula C29H26Cl4FN2O6S2+ and a molecular weight of 723.48 g/mol. Its IUPAC name is [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium
PubChem CID143911555
Molecular FormulaC29H26Cl4FN2O6S2+
Molecular Weight723.48 g/mol
Exact Mass721.00
IUPAC Name[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1O)N(Cc1ccc(F)cc1)Cc1ccc(C[NH+](CCO)S(=O)(=O)c2cc(Cl)cc(Cl)c2)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/p+1
InChIKeyYQBSFCVKPQCGKT-UHFFFAOYSA-O
XLogP5.30
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.48
LogP ≤ 55.30
H-Bond Donors ≤ 53
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 [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium?
The IUPAC name of [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium (CID 143911555) is [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium?
The canonical SMILES for [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium is O=S(=O)(c1cc(Cl)cc(Cl)c1O)N(Cc1ccc(F)cc1)Cc1ccc(C[NH+](CCO)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium?
The InChIKey is YQBSFCVKPQCGKT-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium?
[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium has a molecular weight of 723.48 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl-(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 143911555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).