3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile

C11H22N2O2S — CID 103760879

IUPAC3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile
SMILESCC(CC#N)N(C)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22N2O2S/c1-10(6-7-12)13(5)8-9-16(14,15)11(2,3)4/h10H,6,8-9H2,1-5H3
InChIKeyQAFHAJITALCMHC-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.43
Rot. Bonds5

About 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile

3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile (PubChem CID 103760879) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile
PubChem CID103760879
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile
SMILESCC(CC#N)N(C)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22N2O2S/c1-10(6-7-12)13(5)8-9-16(14,15)11(2,3)4/h10H,6,8-9H2,1-5H3
InChIKeyQAFHAJITALCMHC-UHFFFAOYSA-N
XLogP1.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-aminoethyl(methyl)amino]butanenitrile
CID 62687203
3-[2-tert-butylsulfonylethyl(ethyl)amino]propanenitrile
CID 103722467
2-amino-2-methyl-4-[methyl(2-methylsulfonylethyl)amino]pentanenitrile
CID 79849868
3-[dodecyl(methyl)amino]butanenitrile
CID 63517586
3-[methyl(4-methylpentyl)amino]butanenitrile
CID 83155678
3-[5-hydroxypentyl(methyl)amino]butanenitrile
CID 63223622
4-[2-tert-butylsulfonylethyl(methyl)amino]butan-2-ol
CID 103710589
3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile
CID 63666896
2-[butan-2-yl(methyl)amino]ethanesulfonic acid
CID 170225415
3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260
2-(ethylamino)-2-methyl-4-[methyl(2-methylsulfonylethyl)amino]pentanenitrile
CID 79858456
N-(2-cyanoethyl)-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
CID 55219777

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile?
The IUPAC name of 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile (CID 103760879) is 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile.
What is the SMILES notation for 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile?
The canonical SMILES for 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile is CC(CC#N)N(C)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile?
The InChIKey is QAFHAJITALCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-10(6-7-12)13(5)8-9-16(14,15)11(2,3)4/h10H,6,8-9H2,1-5H3.
What are the key properties of 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile?
3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile has a molecular weight of 246.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butylsulfonylethyl(methyl)amino]butanenitrile is sourced from PubChem (CID 103760879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).