N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide

C13H21NO4S — CID 103835067

IUPACN-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C13H21NO4S/c1-11-5-4-6-12(9-11)19(16,17)14-10-13(2,15)7-8-18-3/h4-6,9,14-15H,7-8,10H2,1-3H3
InChIKeyPVGAMOXCVJWUJO-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.06
Rot. Bonds7

About N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide

N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide (PubChem CID 103835067) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide
PubChem CID103835067
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC NameN-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C13H21NO4S/c1-11-5-4-6-12(9-11)19(16,17)14-10-13(2,15)7-8-18-3/h4-6,9,14-15H,7-8,10H2,1-3H3
InChIKeyPVGAMOXCVJWUJO-UHFFFAOYSA-N
XLogP1.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 103835403
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050
N-(2-hydroxy-4-methoxy-2-methylbutyl)pyridine-3-sulfonamide
CID 103835036
3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid
CID 66001569
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
CID 103834939
N-(5-amino-2,2-dimethylpentyl)-3-methylbenzenesulfonamide
CID 106141735
3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 103835070
N-(2-hydroxy-4-methoxy-2-methylbutyl)thiophene-2-sulfonamide
CID 103835023
2-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4,5-dimethylbenzenesulfonamide
CID 106249745
methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 66170749
4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide
CID 106249681
2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 106249724

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide (CID 103835067) is N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide is COCCC(C)(O)CNS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide?
The InChIKey is PVGAMOXCVJWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-11-5-4-6-12(9-11)19(16,17)14-10-13(2,15)7-8-18-3/h4-6,9,14-15H,7-8,10H2,1-3H3.
What are the key properties of N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide?
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide has a molecular weight of 287.38 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 103835067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).