2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide

C15H21NO3S — CID 60823324

IUPAC2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccc(C)cc1C#CCO
InChIInChI=1S/C15H21NO3S/c1-5-15(3,4)16-20(18,19)14-9-8-12(2)11-13(14)7-6-10-17/h8-9,11,16-17H,5,10H2,1-4H3
InChIKeyFRLZBYOGOOLEDY-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.81
Rot. Bonds4

About 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide

2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 60823324) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID60823324
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccc(C)cc1C#CCO
InChIInChI=1S/C15H21NO3S/c1-5-15(3,4)16-20(18,19)14-9-8-12(2)11-13(14)7-6-10-17/h8-9,11,16-17H,5,10H2,1-4H3
InChIKeyFRLZBYOGOOLEDY-UHFFFAOYSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.81
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

2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
N-butyl-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 54926813
N-(2-ethoxyethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60844392
N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 64598283
N-[2-[[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]ethyl]acetamide
CID 60844582
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823010
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823008
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol
CID 114812018
N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60822605
2-[ethyl-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]acetamide
CID 103103895
3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60822863

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 60823324) is 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1ccc(C)cc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is FRLZBYOGOOLEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-15(3,4)16-20(18,19)14-9-8-12(2)11-13(14)7-6-10-17/h8-9,11,16-17H,5,10H2,1-4H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 295.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60823324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).