3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide

C28H25Cl2NO4S — CID 143911703

IUPAC3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccc(CN(Cc2ccc(C(O)c3ccccc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C28H25Cl2NO4S/c1-19-7-9-20(10-8-19)17-31(36(34,35)26-16-24(29)15-25(30)28(26)33)18-21-11-13-23(14-12-21)27(32)22-5-3-2-4-6-22/h2-16,27,32-33H,17-18H2,1H3
InChIKeyOMRYGGKFXDKMRT-UHFFFAOYSA-N
MW542.48 g/mol
LogP6.48
Rot. Bonds8

About 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide

3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide (PubChem CID 143911703) has the molecular formula C28H25Cl2NO4S and a molecular weight of 542.48 g/mol. Its IUPAC name is 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
PubChem CID143911703
Molecular FormulaC28H25Cl2NO4S
Molecular Weight542.48 g/mol
Exact Mass541.09
IUPAC Name3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccc(CN(Cc2ccc(C(O)c3ccccc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C28H25Cl2NO4S/c1-19-7-9-20(10-8-19)17-31(36(34,35)26-16-24(29)15-25(30)28(26)33)18-21-11-13-23(14-12-21)27(32)22-5-3-2-4-6-22/h2-16,27,32-33H,17-18H2,1H3
InChIKeyOMRYGGKFXDKMRT-UHFFFAOYSA-N
XLogP6.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide (CID 143911703) is 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide is Cc1ccc(CN(Cc2ccc(C(O)c3ccccc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is OMRYGGKFXDKMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO4S/c1-19-7-9-20(10-8-19)17-31(36(34,35)26-16-24(29)15-25(30)28(26)33)18-21-11-13-23(14-12-21)27(32)22-5-3-2-4-6-22/h2-16,27,32-33H,17-18H2,1H3.
What are the key properties of 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide?
3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 542.48 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 143911703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).