2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide

C12H15NO3S — CID 127266243

IUPAC2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(CO)NS(=O)(=O)c1ccccc1CC
InChIInChI=1S/C12H15NO3S/c1-3-10-7-5-6-8-12(10)17(15,16)13-11(4-2)9-14/h2,5-8,11,13-14H,3,9H2,1H3
InChIKeyXVVPPAYMRZUPLF-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.52
Rot. Bonds5

About 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide

2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide (PubChem CID 127266243) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide
PubChem CID127266243
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(CO)NS(=O)(=O)c1ccccc1CC
InChIInChI=1S/C12H15NO3S/c1-3-10-7-5-6-8-12(10)17(15,16)13-11(4-2)9-14/h2,5-8,11,13-14H,3,9H2,1H3
InChIKeyXVVPPAYMRZUPLF-UHFFFAOYSA-N
XLogP0.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide?
The IUPAC name of 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide (CID 127266243) is 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide?
The canonical SMILES for 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide is C#CC(CO)NS(=O)(=O)c1ccccc1CC.
What is the InChIKey of 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide?
The InChIKey is XVVPPAYMRZUPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-10-7-5-6-8-12(10)17(15,16)13-11(4-2)9-14/h2,5-8,11,13-14H,3,9H2,1H3.
What are the key properties of 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide?
2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide is sourced from PubChem (CID 127266243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).