4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide

C15H14N2O3S — CID 79185670

IUPAC4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(CC#N)cc2)c(O)c1
InChIInChI=1S/C15H14N2O3S/c1-11-2-7-14(15(18)10-11)17-21(19,20)13-5-3-12(4-6-13)8-9-16/h2-7,10,17-18H,8H2,1H3
InChIKeyFNDPNLABVMZBGR-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.57
Rot. Bonds4

About 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide

4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide (PubChem CID 79185670) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
PubChem CID79185670
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(CC#N)cc2)c(O)c1
InChIInChI=1S/C15H14N2O3S/c1-11-2-7-14(15(18)10-11)17-21(19,20)13-5-3-12(4-6-13)8-9-16/h2-7,10,17-18H,8H2,1H3
InChIKeyFNDPNLABVMZBGR-UHFFFAOYSA-N
XLogP2.57
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186001
4-acetyl-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 82165414
N-(2-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 43384594
4-(cyanomethyl)-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 79185274
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466
N-(4-bromo-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186703
1-(4-cyanophenyl)-N-(2-hydroxy-4-methylphenyl)methanesulfonamide
CID 43384860
N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185250
N-[5-cyano-2-(ethylamino)phenyl]-4-(cyanomethyl)benzenesulfonamide
CID 71852673
4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide
CID 79185029
N-(2,4-dimethylphenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 28715386
N-(5-amino-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185246

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide (CID 79185670) is 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(CC#N)cc2)c(O)c1.
What is the InChIKey of 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide?
The InChIKey is FNDPNLABVMZBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-11-2-7-14(15(18)10-11)17-21(19,20)13-5-3-12(4-6-13)8-9-16/h2-7,10,17-18H,8H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide?
4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 79185670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).