2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide

C16H16N2O3S — CID 3431628

IUPAC2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
SMILESCN(CC(O)c1ccccc1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C16H16N2O3S/c1-18(12-15(19)13-7-3-2-4-8-13)22(20,21)16-10-6-5-9-14(16)11-17/h2-10,15,19H,12H2,1H3
InChIKeyLYMMDJPXYKRUEO-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.91
Rot. Bonds5

About 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide

2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide (PubChem CID 3431628) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
PubChem CID3431628
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
SMILESCN(CC(O)c1ccccc1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C16H16N2O3S/c1-18(12-15(19)13-7-3-2-4-8-13)22(20,21)16-10-6-5-9-14(16)11-17/h2-10,15,19H,12H2,1H3
InChIKeyLYMMDJPXYKRUEO-UHFFFAOYSA-N
XLogP1.91
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide (CID 3431628) is 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide is CN(CC(O)c1ccccc1)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide?
The InChIKey is LYMMDJPXYKRUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-18(12-15(19)13-7-3-2-4-8-13)22(20,21)16-10-6-5-9-14(16)11-17/h2-10,15,19H,12H2,1H3.
What are the key properties of 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide?
2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 3431628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).