1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide

C12H16N2O3S — CID 106954583

IUPAC1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1cc(C)c(O)cc1C
InChIInChI=1S/C12H16N2O3S/c1-4-10(7-13)18(16,17)14-11-5-9(3)12(15)6-8(11)2/h5-6,10,14-15H,4H2,1-3H3
InChIKeyOIUDIMUIZJRGLJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.05
Rot. Bonds4

About 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide

1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide (PubChem CID 106954583) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide
PubChem CID106954583
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1cc(C)c(O)cc1C
InChIInChI=1S/C12H16N2O3S/c1-4-10(7-13)18(16,17)14-11-5-9(3)12(15)6-8(11)2/h5-6,10,14-15H,4H2,1-3H3
InChIKeyOIUDIMUIZJRGLJ-UHFFFAOYSA-N
XLogP2.05
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide
CID 104757207
1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)methanesulfonamide
CID 106954612
1-cyano-N-(2-hydroxy-5-methoxyphenyl)propane-1-sulfonamide
CID 102696024
N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide
CID 82757404
1-hydroxy-2,5-dimethyl-4-(sulfamoylamino)benzene
CID 106954609
methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 106954607
N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
CID 114001914
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
CID 106831925
1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide
CID 113338253
1-cyano-N-(4-methoxy-6-methylpyrimidin-2-yl)propane-1-sulfonamide
CID 107600424
ethyl N-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]carbamate
CID 106954598
N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide
CID 107857531

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide (CID 106954583) is 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide is CCC(C#N)S(=O)(=O)Nc1cc(C)c(O)cc1C.
What is the InChIKey of 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide?
The InChIKey is OIUDIMUIZJRGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-10(7-13)18(16,17)14-11-5-9(3)12(15)6-8(11)2/h5-6,10,14-15H,4H2,1-3H3.
What are the key properties of 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide?
1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide has a molecular weight of 268.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide is sourced from PubChem (CID 106954583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).