3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide

C14H27N3O2S — CID 99848917

IUPAC3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(C[C@H](C)NS(=O)(=O)CCCC#N)C1
InChIInChI=1S/C14H27N3O2S/c1-12-8-13(2)10-17(9-12)11-14(3)16-20(18,19)7-5-4-6-15/h12-14,16H,4-5,7-11H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyOJIPSSBNVRHKET-MCIONIFRSA-N
MW301.46 g/mol
LogP1.58
Rot. Bonds7

About 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide

3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide (PubChem CID 99848917) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide
PubChem CID99848917
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(C[C@H](C)NS(=O)(=O)CCCC#N)C1
InChIInChI=1S/C14H27N3O2S/c1-12-8-13(2)10-17(9-12)11-14(3)16-20(18,19)7-5-4-6-15/h12-14,16H,4-5,7-11H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyOJIPSSBNVRHKET-MCIONIFRSA-N
XLogP1.58
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-((1-isopropylpiperidin-4-yl)methyl)propane-1-sulfonamide
CID 45558506
1-(1-cyanocyclopropyl)-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]methanesulfonamide
CID 86807125
N-[[1-(1-cyanoethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 121538657
1-cyclopentyl-N-[[(2R)-1-ethylpiperidin-2-yl]methyl]methanesulfonamide
CID 164639860
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-fluoropropane-1-sulfonamide
CID 71970292
5-Methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-amine
CID 83059725
1,1,1-trifluoro-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]propane-2-sulfonamide
CID 86804963
N-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-fluoropropane-1-sulfonamide
CID 97600100
N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-fluoropropane-1-sulfonamide
CID 97600102
N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-fluoropropane-1-sulfonamide
CID 99107694
(2S)-1,1,1-trifluoro-N-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]propane-2-sulfonamide
CID 99827332
N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-fluoropropane-1-sulfonamide
CID 99848916

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide (CID 99848917) is 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide is C[C@@H]1C[C@@H](C)CN(C[C@H](C)NS(=O)(=O)CCCC#N)C1.
What is the InChIKey of 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide?
The InChIKey is OJIPSSBNVRHKET-MCIONIFRSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-12-8-13(2)10-17(9-12)11-14(3)16-20(18,19)7-5-4-6-15/h12-14,16H,4-5,7-11H2,1-3H3/t12-,13-,14+/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide?
3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide has a molecular weight of 301.46 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 99848917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).