1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide

C13H18N2O3S — CID 115755079

IUPAC1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
SMILESCC(C)C(O)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H18N2O3S/c1-10(2)13(16)8-15-19(17,18)9-12-5-3-4-11(6-12)7-14/h3-6,10,13,15-16H,8-9H2,1-2H3
InChIKeyBEHPTWIABMVDGZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.99
Rot. Bonds6

About 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide

1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide (PubChem CID 115755079) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
PubChem CID115755079
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
SMILESCC(C)C(O)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H18N2O3S/c1-10(2)13(16)8-15-19(17,18)9-12-5-3-4-11(6-12)7-14/h3-6,10,13,15-16H,8-9H2,1-2H3
InChIKeyBEHPTWIABMVDGZ-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
1-(3-cyanophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)methanesulfonamide
CID 55171408
N-(2-amino-4-methylpentyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43606425
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
1-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)methanesulfonamide
CID 103836250
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115363084

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide (CID 115755079) is 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide is CC(C)C(O)CNS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide?
The InChIKey is BEHPTWIABMVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(2)13(16)8-15-19(17,18)9-12-5-3-4-11(6-12)7-14/h3-6,10,13,15-16H,8-9H2,1-2H3.
What are the key properties of 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide?
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide is sourced from PubChem (CID 115755079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).