2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C14H19NO3S2 — CID 115986948

IUPAC2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C14H19NO3S2/c1-12(11-19-3)15(2)20(17,18)14-9-5-4-7-13(14)8-6-10-16/h4-5,7,9,12,16H,10-11H2,1-3H3
InChIKeyUHXFBZGXTKCYPI-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.40
Rot. Bonds5

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

2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 115986948) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID115986948
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C14H19NO3S2/c1-12(11-19-3)15(2)20(17,18)14-9-5-4-7-13(14)8-6-10-16/h4-5,7,9,12,16H,10-11H2,1-3H3
InChIKeyUHXFBZGXTKCYPI-UHFFFAOYSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60845298
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63963966
2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63228327
2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455868
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82937866
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
2-(ethylaminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988643
N-cyclohexyl-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60823066
2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986078
4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 71997523
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 115986948) is 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CSCC(C)N(C)S(=O)(=O)c1ccccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is UHXFBZGXTKCYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-12(11-19-3)15(2)20(17,18)14-9-5-4-7-13(14)8-6-10-16/h4-5,7,9,12,16H,10-11H2,1-3H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 313.44 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115986948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).