1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide

C11H14N2O3S — CID 113338253

IUPAC1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NCc1ccccc1O
InChIInChI=1S/C11H14N2O3S/c1-2-10(7-12)17(15,16)13-8-9-5-3-4-6-11(9)14/h3-6,10,13-14H,2,8H2,1H3
InChIKeyMDLURHRQULQYIS-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.11
Rot. Bonds5

About 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide

1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide (PubChem CID 113338253) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide
PubChem CID113338253
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NCc1ccccc1O
InChIInChI=1S/C11H14N2O3S/c1-2-10(7-12)17(15,16)13-8-9-5-3-4-6-11(9)14/h3-6,10,13-14H,2,8H2,1H3
InChIKeyMDLURHRQULQYIS-UHFFFAOYSA-N
XLogP1.11
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxyphenyl)methylsulfamoyl]propanoic acid
CID 114331355
2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid
CID 81318553
2-[(2-hydroxyphenyl)methyl]pentanenitrile
CID 19858494
2-[(2-hydroxyphenyl)methylamino]propanenitrile
CID 114331988
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide
CID 66408014
1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide
CID 106954583
2-ethylphenol;N-methylmethanamine
CID 118325670
1-cyano-N-(2-hydroxy-5-methoxyphenyl)propane-1-sulfonamide
CID 102696024
1-cyano-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propane-1-sulfonamide
CID 103850460
4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002550
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
magnesium;2-ethylphenol;chloride
CID 173391731

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide (CID 113338253) is 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide is CCC(C#N)S(=O)(=O)NCc1ccccc1O.
What is the InChIKey of 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide?
The InChIKey is MDLURHRQULQYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-10(7-12)17(15,16)13-8-9-5-3-4-6-11(9)14/h3-6,10,13-14H,2,8H2,1H3.
What are the key properties of 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide?
1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide has a molecular weight of 254.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 113338253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).