N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide

C13H21NO3S — CID 106831925

IUPACN-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)CCC(C)C)c(C)cc1O
InChIInChI=1S/C13H21NO3S/c1-9(2)5-6-18(16,17)14-12-7-11(4)13(15)8-10(12)3/h7-9,14-15H,5-6H2,1-4H3
InChIKeyCALULBCDKIIMHC-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.80
Rot. Bonds5

About N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide

N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide (PubChem CID 106831925) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
PubChem CID106831925
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)CCC(C)C)c(C)cc1O
InChIInChI=1S/C13H21NO3S/c1-9(2)5-6-18(16,17)14-12-7-11(4)13(15)8-10(12)3/h7-9,14-15H,5-6H2,1-4H3
InChIKeyCALULBCDKIIMHC-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide
CID 106954586
N-(4-chloro-2-hydroxyphenyl)-3-methylbutane-1-sulfonamide
CID 81433817
1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)methanesulfonamide
CID 106954612
1-hydroxy-2,5-dimethyl-4-(sulfamoylamino)benzene
CID 106954609
N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide
CID 55259954
methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 106954607
N-(4-hydroxy-2,5-dimethylphenyl)cyclopropanesulfonamide
CID 106831887
propan-2-yl N-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]carbamate
CID 106954584
1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide
CID 106954583
2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63821952
3-methyl-5-(3-methylbutylsulfonylamino)thiophene-2-carboxylic acid
CID 63857124
4-fluoro-2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63855523

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide (CID 106831925) is N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide is Cc1cc(NS(=O)(=O)CCC(C)C)c(C)cc1O.
What is the InChIKey of N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide?
The InChIKey is CALULBCDKIIMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(2)5-6-18(16,17)14-12-7-11(4)13(15)8-10(12)3/h7-9,14-15H,5-6H2,1-4H3.
What are the key properties of N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide?
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide has a molecular weight of 271.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 106831925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).