3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide

C13H18N2O3S — CID 71911317

IUPAC3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
SMILESCC(O)(CNS(=O)(=O)CCCC#N)c1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-13(16,12-7-3-2-4-8-12)11-15-19(17,18)10-6-5-9-14/h2-4,7-8,15-16H,5-6,10-11H2,1H3
InChIKeyKJNIVRKGGMSPAQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.12
Rot. Bonds7

About 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide

3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide (PubChem CID 71911317) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
PubChem CID71911317
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
SMILESCC(O)(CNS(=O)(=O)CCCC#N)c1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-13(16,12-7-3-2-4-8-12)11-15-19(17,18)10-6-5-9-14/h2-4,7-8,15-16H,5-6,10-11H2,1H3
InChIKeyKJNIVRKGGMSPAQ-UHFFFAOYSA-N
XLogP1.12
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxy-2-phenylpropyl)-3-phenylpropane-1-sulfonamide
CID 110664059
N-[(2S)-2-hydroxy-2-phenylpropyl]methanesulfonamide
CID 95368033
N-(2-hydroxy-2-phenylpropyl)-1-(4-methylphenyl)methanesulfonamide
CID 110664052
N-[(2R)-2-hydroxy-2-phenylpropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 95368060
N-[2-(4-aminophenyl)-2-hydroxypropyl]propane-1-sulfonamide
CID 57166423
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
4-bromo-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95368070
4-(2-phenylpropan-2-yloxy)butanenitrile
CID 174653119
N-(2-hydroxy-2-thiophen-2-ylpropyl)butane-1-sulfonamide
CID 71782464
3-fluoro-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]propane-1-sulfonamide
CID 97258053
N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide
CID 95368044
3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
CID 95621949

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide (CID 71911317) is 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide is CC(O)(CNS(=O)(=O)CCCC#N)c1ccccc1.
What is the InChIKey of 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide?
The InChIKey is KJNIVRKGGMSPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(16,12-7-3-2-4-8-12)11-15-19(17,18)10-6-5-9-14/h2-4,7-8,15-16H,5-6,10-11H2,1H3.
What are the key properties of 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide?
3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 71911317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).