1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide

C13H18N2O3S — CID 115360457

IUPAC1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C13H18N2O3S/c1-13(2,10-16)9-15-19(17,18)8-12-6-4-3-5-11(12)7-14/h3-6,15-16H,8-10H2,1-2H3
InChIKeyHUBMXCIASIFIDV-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.00
Rot. Bonds6

About 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide

1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide (PubChem CID 115360457) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
PubChem CID115360457
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C13H18N2O3S/c1-13(2,10-16)9-15-19(17,18)8-12-6-4-3-5-11(12)7-14/h3-6,15-16H,8-10H2,1-2H3
InChIKeyHUBMXCIASIFIDV-UHFFFAOYSA-N
XLogP1.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000966
1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
CID 60681191
2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
CID 79814363
N-(2-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide
CID 94695848
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730
1-(2-cyanophenyl)-N-(2,2,2-trifluoroethoxy)methanesulfonamide
CID 82714915
1-(2-cyanophenyl)-N-(2-cyclopentylethyl)methanesulfonamide
CID 60733971
2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 43080450
1-(2-cyanophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanesulfonamide
CID 103830213
1-(2-cyanophenyl)-N-(1,2-oxazol-5-ylmethyl)methanesulfonamide
CID 104600391
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431
1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445360

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide?
The IUPAC name of 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide (CID 115360457) is 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide.
What is the SMILES notation for 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide?
The canonical SMILES for 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide is CC(C)(CO)CNS(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide?
The InChIKey is HUBMXCIASIFIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,10-16)9-15-19(17,18)8-12-6-4-3-5-11(12)7-14/h3-6,15-16H,8-10H2,1-2H3.
What are the key properties of 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide?
1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide is sourced from PubChem (CID 115360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).