2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide

C13H17NO3S — CID 54926762

IUPAC2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccccc1C#CCCO
InChIInChI=1S/C13H17NO3S/c1-11(2)14-18(16,17)13-9-4-3-7-12(13)8-5-6-10-15/h3-4,7,9,11,14-15H,6,10H2,1-2H3
InChIKeyVEXKNZNIJRQGBI-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.11
Rot. Bonds4

About 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide

2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 54926762) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID54926762
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccccc1C#CCCO
InChIInChI=1S/C13H17NO3S/c1-11(2)14-18(16,17)13-9-4-3-7-12(13)8-5-6-10-15/h3-4,7,9,11,14-15H,6,10H2,1-2H3
InChIKeyVEXKNZNIJRQGBI-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.11
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-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 60824488
2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60823050
2-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015263
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60845298
2-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylbenzenesulfonamide
CID 60824893
2-(4-hydroxybut-1-ynyl)-N-morpholin-4-ylbenzenesulfonamide
CID 83016802
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048095
2-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823701
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 60824878
N-hexan-3-yl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 62094388
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide (CID 54926762) is 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccccc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VEXKNZNIJRQGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-11(2)14-18(16,17)13-9-4-3-7-12(13)8-5-6-10-15/h3-4,7,9,11,14-15H,6,10H2,1-2H3.
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 54926762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).