2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C14H19NO3S2 — CID 63963966

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C14H19NO3S2/c1-12(11-19-2)10-15-20(17,18)14-8-4-3-6-13(14)7-5-9-16/h3-4,6,8,12,15-16H,9-11H2,1-2H3
InChIKeyGZIRIWKSHKPDJY-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.31
Rot. Bonds6

About 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63963966) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63963966
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C14H19NO3S2/c1-12(11-19-2)10-15-20(17,18)14-8-4-3-6-13(14)7-5-9-16/h3-4,6,8,12,15-16H,9-11H2,1-2H3
InChIKeyGZIRIWKSHKPDJY-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986948
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60822753
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
2-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064886
2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide
CID 60844580
4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863085
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-propylacetamide
CID 60824642
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048095
N-(4-fluorophenyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823376
N-hexan-3-yl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 62094388
2-cyano-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113320190

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 63963966) is 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)CNS(=O)(=O)c1ccccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is GZIRIWKSHKPDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-12(11-19-2)10-15-20(17,18)14-8-4-3-6-13(14)7-5-9-16/h3-4,6,8,12,15-16H,9-11H2,1-2H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 313.44 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63963966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).