3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide

C11H14N2O3S — CID 107661811

IUPAC3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
SMILESCc1ccc(C#N)cc1OCCCS(N)(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-9-3-4-10(8-12)7-11(9)16-5-2-6-17(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,13,14,15)
InChIKeyOOHQEXSGOYVVPQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.92
Rot. Bonds5

About 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide

3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide (PubChem CID 107661811) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
PubChem CID107661811
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
SMILESCc1ccc(C#N)cc1OCCCS(N)(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-9-3-4-10(8-12)7-11(9)16-5-2-6-17(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,13,14,15)
InChIKeyOOHQEXSGOYVVPQ-UHFFFAOYSA-N
XLogP0.92
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
2-(4-cyano-2-methoxyanilino)ethanesulfonamide
CID 114385179
6-(5-cyano-2-methylphenoxy)pyridine-3-sulfonamide
CID 107655271
3-aminooxy-4-methylbenzonitrile
CID 130500377
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile
CID 107658274
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide?
The IUPAC name of 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide (CID 107661811) is 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide.
What is the SMILES notation for 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide?
The canonical SMILES for 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide is Cc1ccc(C#N)cc1OCCCS(N)(=O)=O.
What is the InChIKey of 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide?
The InChIKey is OOHQEXSGOYVVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-9-3-4-10(8-12)7-11(9)16-5-2-6-17(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,13,14,15).
What are the key properties of 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide?
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide has a molecular weight of 254.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide is sourced from PubChem (CID 107661811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).