3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile

C14H20N2O3S — CID 115764563

IUPAC3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile
SMILESCN(CCS(=O)(=O)c1cccc(C#N)c1)C(C)(C)CO
InChIInChI=1S/C14H20N2O3S/c1-14(2,11-17)16(3)7-8-20(18,19)13-6-4-5-12(9-13)10-15/h4-6,9,17H,7-8,11H2,1-3H3
InChIKeyOYEJFSCBAQOUNH-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.03
Rot. Bonds6

About 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile

3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile (PubChem CID 115764563) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile
PubChem CID115764563
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile
SMILESCN(CCS(=O)(=O)c1cccc(C#N)c1)C(C)(C)CO
InChIInChI=1S/C14H20N2O3S/c1-14(2,11-17)16(3)7-8-20(18,19)13-6-4-5-12(9-13)10-15/h4-6,9,17H,7-8,11H2,1-3H3
InChIKeyOYEJFSCBAQOUNH-UHFFFAOYSA-N
XLogP1.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]propanamide
CID 115666850
3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 102676606
3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile
CID 84590117
3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 109394834
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
N-(2-aminoethyl)-3-cyano-N-methylbenzenesulfonamide
CID 62685886
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide
CID 79652328
2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
CID 79268636
3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile
CID 115764558
3-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384532
3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 47306005

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile (CID 115764563) is 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile is CN(CCS(=O)(=O)c1cccc(C#N)c1)C(C)(C)CO.
What is the InChIKey of 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile?
The InChIKey is OYEJFSCBAQOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,11-17)16(3)7-8-20(18,19)13-6-4-5-12(9-13)10-15/h4-6,9,17H,7-8,11H2,1-3H3.
What are the key properties of 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile?
3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile has a molecular weight of 296.39 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 115764563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).