cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile

C13H23N3O2S — CID 124624665

IUPACcis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)N1CCC(N[C@H]2CCC[C@@H](C#N)C2)CC1
InChIInChI=1S/C13H23N3O2S/c1-19(17,18)16-7-5-12(6-8-16)15-13-4-2-3-11(9-13)10-14/h11-13,15H,2-9H2,1H3/t11-,13+/m1/s1
InChIKeyBFYTZLZEWSRDFZ-YPMHNXCESA-N
MW285.41 g/mol
LogP1.08
Rot. Bonds3

About cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile

cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile (PubChem CID 124624665) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile
PubChem CID124624665
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namecis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)N1CCC(N[C@H]2CCC[C@@H](C#N)C2)CC1
InChIInChI=1S/C13H23N3O2S/c1-19(17,18)16-7-5-12(6-8-16)15-13-4-2-3-11(9-13)10-14/h11-13,15H,2-9H2,1H3/t11-,13+/m1/s1
InChIKeyBFYTZLZEWSRDFZ-YPMHNXCESA-N
XLogP1.08
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile (CID 124624665) is cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile is CS(=O)(=O)N1CCC(N[C@H]2CCC[C@@H](C#N)C2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile?
The InChIKey is BFYTZLZEWSRDFZ-YPMHNXCESA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-19(17,18)16-7-5-12(6-8-16)15-13-4-2-3-11(9-13)10-14/h11-13,15H,2-9H2,1H3/t11-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile?
cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile has a molecular weight of 285.41 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(1-methylsulfonylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 124624665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).