N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide

C15H21NO3S — CID 103464025

IUPACN-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H21NO3S/c1-4-15(2,3)12-16-20(18,19)14-9-7-13(8-10-14)6-5-11-17/h7-10,16-17H,4,11-12H2,1-3H3
InChIKeyGDKUNTVUTPOJLU-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.74
Rot. Bonds5

About N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide

N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 103464025) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID103464025
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H21NO3S/c1-4-15(2,3)12-16-20(18,19)14-9-7-13(8-10-14)6-5-11-17/h7-10,16-17H,4,11-12H2,1-3H3
InChIKeyGDKUNTVUTPOJLU-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 60824098
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
CID 103460294
4-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863260
4-tert-butyl-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362965
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 62104166
4-(3-hydroxyprop-1-ynyl)-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63303726
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844403
N-(2,2-dimethylbutyl)-3-hydroxybenzenesulfonamide
CID 103463059

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 103464025) is N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CCC(C)(C)CNS(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is GDKUNTVUTPOJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-15(2,3)12-16-20(18,19)14-9-7-13(8-10-14)6-5-11-17/h7-10,16-17H,4,11-12H2,1-3H3.
What are the key properties of N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 295.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 103464025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).