4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine

C16H21N3O2S — CID 110725887

IUPAC4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine
SMILESCc1ccccc1CS(=O)(=O)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C16H21N3O2S/c1-13-4-2-3-5-15(13)12-22(20,21)19-10-6-14(7-11-19)16-17-8-9-18-16/h2-5,8-9,14H,6-7,10-12H2,1H3,(H,17,18)
InChIKeyYKCXDDURXSPYII-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.43
Rot. Bonds4

About 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine

4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine (PubChem CID 110725887) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine
PubChem CID110725887
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine
SMILESCc1ccccc1CS(=O)(=O)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C16H21N3O2S/c1-13-4-2-3-5-15(13)12-22(20,21)19-10-6-14(7-11-19)16-17-8-9-18-16/h2-5,8-9,14H,6-7,10-12H2,1H3,(H,17,18)
InChIKeyYKCXDDURXSPYII-UHFFFAOYSA-N
XLogP2.43
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine?
The IUPAC name of 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine (CID 110725887) is 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine.
What is the SMILES notation for 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine?
The canonical SMILES for 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine is Cc1ccccc1CS(=O)(=O)N1CCC(c2ncc[nH]2)CC1.
What is the InChIKey of 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine?
The InChIKey is YKCXDDURXSPYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-13-4-2-3-5-15(13)12-22(20,21)19-10-6-14(7-11-19)16-17-8-9-18-16/h2-5,8-9,14H,6-7,10-12H2,1H3,(H,17,18).
What are the key properties of 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine?
4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine has a molecular weight of 319.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine is sourced from PubChem (CID 110725887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).