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

C14H19NO3S — CID 60823010

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C14H19NO3S/c1-4-14(2,3)15-19(17,18)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11,15-16H,4,10H2,1-3H3
InChIKeyURTDURLMBMJAAS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.50
Rot. Bonds4

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

3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 60823010) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID60823010
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C14H19NO3S/c1-4-14(2,3)15-19(17,18)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11,15-16H,4,10H2,1-3H3
InChIKeyURTDURLMBMJAAS-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.50
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

3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823008
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225
3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83015854
3-amino-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 16790437
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 64598282
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823324
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823219
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115521833
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 54926250
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
CID 83115510

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 60823010) is 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1cccc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is URTDURLMBMJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-14(2,3)15-19(17,18)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11,15-16H,4,10H2,1-3H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60823010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).