2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide

C12H15NO3S — CID 127266845

IUPAC2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide
SMILESCCc1ccccc1S(=O)(=O)NCC#CCO
InChIInChI=1S/C12H15NO3S/c1-2-11-7-3-4-8-12(11)17(15,16)13-9-5-6-10-14/h3-4,7-8,13-14H,2,9-10H2,1H3
InChIKeyTYQIOUULTLDUJI-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.52
Rot. Bonds4

About 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide

2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide (PubChem CID 127266845) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide
PubChem CID127266845
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide
SMILESCCc1ccccc1S(=O)(=O)NCC#CCO
InChIInChI=1S/C12H15NO3S/c1-2-11-7-3-4-8-12(11)17(15,16)13-9-5-6-10-14/h3-4,7-8,13-14H,2,9-10H2,1H3
InChIKeyTYQIOUULTLDUJI-UHFFFAOYSA-N
XLogP0.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

N-(2-amino-2-methylpropyl)-2-ethylbenzenesulfonamide;hydrochloride
CID 120711490
methyl 2-[(2-ethylphenyl)sulfonylamino]-3-hydroxy-2-methylpropanoate
CID 126815845
2-ethyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716001
N-(2-amino-2-ethylbutyl)-2-ethylbenzenesulfonamide;hydrochloride
CID 120711865
2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide
CID 127266243
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60822753
2-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 67449324
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671
N-methyl-2-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 63199232
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-propylacetamide
CID 60824642
N-(2-ethoxyethyl)-2-(ethylaminomethyl)benzenesulfonamide
CID 106019677
2-[[(2-ethylphenyl)sulfonylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 146140907

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide?
The IUPAC name of 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide (CID 127266845) is 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide?
The canonical SMILES for 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide is CCc1ccccc1S(=O)(=O)NCC#CCO.
What is the InChIKey of 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide?
The InChIKey is TYQIOUULTLDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-11-7-3-4-8-12(11)17(15,16)13-9-5-6-10-14/h3-4,7-8,13-14H,2,9-10H2,1H3.
What are the key properties of 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide?
2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 127266845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).