(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate

C21H22N2O6S2 — CID 57222324

IUPAC(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(C)cc(O)c1
InChIInChI=1S/C21H22N2O6S2/c1-3-23(15-17-8-10-22-11-9-17)30(25,26)20-6-4-5-7-21(20)31(27,28)29-19-13-16(2)12-18(24)14-19/h4-14,24H,3,15H2,1-2H3
InChIKeyOTRBXKPEBOXLIT-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.07
Rot. Bonds8

About (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate

(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate (PubChem CID 57222324) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate
PubChem CID57222324
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Name(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(C)cc(O)c1
InChIInChI=1S/C21H22N2O6S2/c1-3-23(15-17-8-10-22-11-9-17)30(25,26)20-6-4-5-7-21(20)31(27,28)29-19-13-16(2)12-18(24)14-19/h4-14,24H,3,15H2,1-2H3
InChIKeyOTRBXKPEBOXLIT-UHFFFAOYSA-N
XLogP3.07
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.07
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-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid
CID 57246135
(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate
CID 57322853
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
2-amino-5-bromo-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 61139950
2,4-dichloro-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 23988205
ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 57239175
4-bromo-N-ethyl-2-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 116528266
4-[[ethyl(sulfamoyl)amino]methyl]pyridine
CID 112688980
(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
CID 57307806
3-amino-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-4-sulfonamide
CID 61139761
2-bromo-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 121085252
1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-disulfonamide
CID 3900555

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate?
The IUPAC name of (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate (CID 57222324) is (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate.
What is the SMILES notation for (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate?
The canonical SMILES for (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate is CCN(Cc1ccncc1)S(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(C)cc(O)c1.
What is the InChIKey of (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate?
The InChIKey is OTRBXKPEBOXLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-3-23(15-17-8-10-22-11-9-17)30(25,26)20-6-4-5-7-21(20)31(27,28)29-19-13-16(2)12-18(24)14-19/h4-14,24H,3,15H2,1-2H3.
What are the key properties of (3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate?
(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate has a molecular weight of 462.55 g/mol, XLogP of 3.07, 8 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-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate is sourced from PubChem (CID 57222324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).