N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide

C21H21NO6S2 — CID 3503048

IUPACN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21NO6S2/c1-14-13-19(23)21(29(24,25)17-11-9-16(28-3)10-12-17)15(2)20(14)22-30(26,27)18-7-5-4-6-8-18/h4-13,22-23H,1-3H3
InChIKeyLSEWHIQWSZLEMV-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.65
Rot. Bonds6

About N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide

N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide (PubChem CID 3503048) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide
PubChem CID3503048
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC NameN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21NO6S2/c1-14-13-19(23)21(29(24,25)17-11-9-16(28-3)10-12-17)15(2)20(14)22-30(26,27)18-7-5-4-6-8-18/h4-13,22-23H,1-3H3
InChIKeyLSEWHIQWSZLEMV-UHFFFAOYSA-N
XLogP3.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide (CID 3503048) is N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide?
The InChIKey is LSEWHIQWSZLEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c1-14-13-19(23)21(29(24,25)17-11-9-16(28-3)10-12-17)15(2)20(14)22-30(26,27)18-7-5-4-6-8-18/h4-13,22-23H,1-3H3.
What are the key properties of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide?
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide has a molecular weight of 447.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethylphenyl]benzenesulfonamide is sourced from PubChem (CID 3503048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).