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

C27H21Cl4FN2O6S2 — CID 44594822

IUPAC3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C27H21Cl4FN2O6S2/c28-19-9-22(30)26(35)24(11-19)41(37,38)33-13-17-2-1-3-18(8-17)15-34(14-16-4-6-21(32)7-5-16)42(39,40)25-12-20(29)10-23(31)27(25)36/h1-12,33,35-36H,13-15H2
InChIKeyGLBSSDVAGQPZGA-UHFFFAOYSA-N
MW694.42 g/mol
LogP6.72
Rot. Bonds10

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

3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide (PubChem CID 44594822) has the molecular formula C27H21Cl4FN2O6S2 and a molecular weight of 694.42 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide
PubChem CID44594822
Molecular FormulaC27H21Cl4FN2O6S2
Molecular Weight694.42 g/mol
Exact Mass691.96
IUPAC Name3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C27H21Cl4FN2O6S2/c28-19-9-22(30)26(35)24(11-19)41(37,38)33-13-17-2-1-3-18(8-17)15-34(14-16-4-6-21(32)7-5-16)42(39,40)25-12-20(29)10-23(31)27(25)36/h1-12,33,35-36H,13-15H2
InChIKeyGLBSSDVAGQPZGA-UHFFFAOYSA-N
XLogP6.72
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.42
LogP ≤ 56.72
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 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide (CID 44594822) is 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]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]phenyl]methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide is O=S(=O)(NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)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]phenyl]methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is GLBSSDVAGQPZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl4FN2O6S2/c28-19-9-22(30)26(35)24(11-19)41(37,38)33-13-17-2-1-3-18(8-17)15-34(14-16-4-6-21(32)7-5-16)42(39,40)25-12-20(29)10-23(31)27(25)36/h1-12,33,35-36H,13-15H2.
What are the key properties of 3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 694.42 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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]phenyl]methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 44594822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).