5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile

C17H24N2O2S — CID 129378040

IUPAC5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile
SMILESC[C@@H]1CN(S(=O)(=O)CCCCC#N)CC[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O2S/c1-15-14-19(22(20,21)13-7-3-6-11-18)12-10-17(15)16-8-4-2-5-9-16/h2,4-5,8-9,15,17H,3,6-7,10,12-14H2,1H3/t15-,17-/m1/s1
InChIKeyMJQRRNOAQGGCDS-NVXWUHKLSA-N
MW320.46 g/mol
LogP3.14
Rot. Bonds6

About 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile

5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile (PubChem CID 129378040) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile.

Molecular Properties

Compound Name5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile
PubChem CID129378040
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile
SMILESC[C@@H]1CN(S(=O)(=O)CCCCC#N)CC[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O2S/c1-15-14-19(22(20,21)13-7-3-6-11-18)12-10-17(15)16-8-4-2-5-9-16/h2,4-5,8-9,15,17H,3,6-7,10,12-14H2,1H3/t15-,17-/m1/s1
InChIKeyMJQRRNOAQGGCDS-NVXWUHKLSA-N
XLogP3.14
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile?
The IUPAC name of 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile (CID 129378040) is 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile.
What is the SMILES notation for 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile?
The canonical SMILES for 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile is C[C@@H]1CN(S(=O)(=O)CCCCC#N)CC[C@H]1c1ccccc1.
What is the InChIKey of 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile?
The InChIKey is MJQRRNOAQGGCDS-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-15-14-19(22(20,21)13-7-3-6-11-18)12-10-17(15)16-8-4-2-5-9-16/h2,4-5,8-9,15,17H,3,6-7,10,12-14H2,1H3/t15-,17-/m1/s1.
What are the key properties of 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile?
5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile has a molecular weight of 320.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]sulfonylpentanenitrile is sourced from PubChem (CID 129378040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).