N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide

C12H16N2O3S — CID 94695849

IUPACN-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(CO)CS(=O)(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O3S/c1-12(2,8-15)9-18(16,17)14-11-5-3-4-10(6-11)7-13/h3-6,14-15H,8-9H2,1-2H3
InChIKeyHQCWAVUIACLYCY-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.32
Rot. Bonds5

About N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide

N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide (PubChem CID 94695849) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide
PubChem CID94695849
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(CO)CS(=O)(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O3S/c1-12(2,8-15)9-18(16,17)14-11-5-3-4-10(6-11)7-13/h3-6,14-15H,8-9H2,1-2H3
InChIKeyHQCWAVUIACLYCY-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide
CID 94695848
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide?
The IUPAC name of N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide (CID 94695849) is N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide is CC(C)(CO)CS(=O)(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide?
The InChIKey is HQCWAVUIACLYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,8-15)9-18(16,17)14-11-5-3-4-10(6-11)7-13/h3-6,14-15H,8-9H2,1-2H3.
What are the key properties of N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide?
N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 94695849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).