(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate

C20H20N2O6S2 — CID 57322853

IUPAC(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate
SMILESCc1cc(O)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)Cc2cccnc2)c1
InChIInChI=1S/C20H20N2O6S2/c1-15-10-17(23)12-18(11-15)28-30(26,27)20-8-4-3-7-19(20)29(24,25)22(2)14-16-6-5-9-21-13-16/h3-13,23H,14H2,1-2H3
InChIKeyUBGNGJVPPKKMDX-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.68
Rot. Bonds7

About (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate

(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate (PubChem CID 57322853) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate
PubChem CID57322853
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Name(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate
SMILESCc1cc(O)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)Cc2cccnc2)c1
InChIInChI=1S/C20H20N2O6S2/c1-15-10-17(23)12-18(11-15)28-30(26,27)20-8-4-3-7-19(20)29(24,25)22(2)14-16-6-5-9-21-13-16/h3-13,23H,14H2,1-2H3
InChIKeyUBGNGJVPPKKMDX-UHFFFAOYSA-N
XLogP2.68
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate
CID 57222324
2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 43471408
3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid
CID 57246135
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86922552
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
2-amino-N,4,5-trimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 43563351
N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide
CID 3853066
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 79178544
N-methyl-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 47121805
4-chloro-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 47103942
2-hydrazinyl-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-sulfonamide
CID 43563717
N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86825261

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate?
The IUPAC name of (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate (CID 57322853) is (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate.
What is the SMILES notation for (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate?
The canonical SMILES for (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate is Cc1cc(O)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)Cc2cccnc2)c1.
What is the InChIKey of (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate?
The InChIKey is UBGNGJVPPKKMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-15-10-17(23)12-18(11-15)28-30(26,27)20-8-4-3-7-19(20)29(24,25)22(2)14-16-6-5-9-21-13-16/h3-13,23H,14H2,1-2H3.
What are the key properties of (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate?
(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate has a molecular weight of 448.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate is sourced from PubChem (CID 57322853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).