4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide

C12H16N2O3S — CID 55163674

IUPAC4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C(C#N)CO)cc1
InChIInChI=1S/C12H16N2O3S/c1-9(2)14-18(16,17)12-5-3-10(4-6-12)11(7-13)8-15/h3-6,9,11,14-15H,8H2,1-2H3
InChIKeyJBYKPDCKRKKKNT-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.97
Rot. Bonds5

About 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide

4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 55163674) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID55163674
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C(C#N)CO)cc1
InChIInChI=1S/C12H16N2O3S/c1-9(2)14-18(16,17)12-5-3-10(4-6-12)11(7-13)8-15/h3-6,9,11,14-15H,8H2,1-2H3
InChIKeyJBYKPDCKRKKKNT-UHFFFAOYSA-N
XLogP0.97
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid
CID 113428098
4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide
CID 63216282
4-[3-(ethylamino)butan-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 63200044
4-(propan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958107
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
1-cyano-N-[4-(propan-2-ylsulfamoyl)phenyl]cyclopentane-1-carboxamide
CID 51246758
3-hydroxy-2-phenylpropanenitrile
CID 11008065
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
N-(3-hydroxy-2-methylpropyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 65031709
[(1R)-1-cyanoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
CID 7979620
4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide
CID 97239362
N-[(2R)-1-hydroxybutan-2-yl]-4-(propan-2-ylsulfamoyl)benzamide
CID 103920276

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 55163674) is 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(C(C#N)CO)cc1.
What is the InChIKey of 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is JBYKPDCKRKKKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9(2)14-18(16,17)12-5-3-10(4-6-12)11(7-13)8-15/h3-6,9,11,14-15H,8H2,1-2H3.
What are the key properties of 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 55163674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).