3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile

C14H27N3O2S — CID 79858170

IUPAC3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(N(C)CCS(C)(=O)=O)C1
InChIInChI=1S/C14H27N3O2S/c1-4-8-16-14(12-15)7-5-6-13(11-14)17(2)9-10-20(3,18)19/h13,16H,4-11H2,1-3H3
InChIKeyFYBYRTHPYHUGRN-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.17
Rot. Bonds7

About 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile

3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79858170) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79858170
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(N(C)CCS(C)(=O)=O)C1
InChIInChI=1S/C14H27N3O2S/c1-4-8-16-14(12-15)7-5-6-13(11-14)17(2)9-10-20(3,18)19/h13,16H,4-11H2,1-3H3
InChIKeyFYBYRTHPYHUGRN-UHFFFAOYSA-N
XLogP1.17
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[butyl(methyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625630
1-(cyclopropylamino)-3-[methyl(2-methylsulfonylethyl)amino]cyclohexane-1-carbonitrile
CID 79850230
3-[cyclopropyl(ethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626086
3-[methyl(3,3,3-trifluoropropyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79638442
3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626843
3-[methyl(oxolan-3-yl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 82748855
3-[methyl(2-propan-2-yloxyethyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 81061361
3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79628582
1-(ethylamino)-3-[methyl(2-propan-2-yloxyethyl)amino]cyclohexane-1-carbonitrile
CID 81062280
3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 81061358
3-[methyl(oxan-4-ylmethyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639785
1-(propylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64758428

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile (CID 79858170) is 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(N(C)CCS(C)(=O)=O)C1.
What is the InChIKey of 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is FYBYRTHPYHUGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-4-8-16-14(12-15)7-5-6-13(11-14)17(2)9-10-20(3,18)19/h13,16H,4-11H2,1-3H3.
What are the key properties of 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 301.46 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79858170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).