3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine

C16H21N3O2S — CID 72887179

IUPAC3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine
SMILESCn1cc(S(=O)(=O)N2CCCC(C)(c3ccccc3)C2)cn1
InChIInChI=1S/C16H21N3O2S/c1-16(14-7-4-3-5-8-14)9-6-10-19(13-16)22(20,21)15-11-17-18(2)12-15/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
InChIKeyIEKOJHWTVFCLNG-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.16
Rot. Bonds3

About 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine

3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine (PubChem CID 72887179) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine.

Molecular Properties

Compound Name3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine
PubChem CID72887179
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine
SMILESCn1cc(S(=O)(=O)N2CCCC(C)(c3ccccc3)C2)cn1
InChIInChI=1S/C16H21N3O2S/c1-16(14-7-4-3-5-8-14)9-6-10-19(13-16)22(20,21)15-11-17-18(2)12-15/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
InChIKeyIEKOJHWTVFCLNG-UHFFFAOYSA-N
XLogP2.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine?
The IUPAC name of 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine (CID 72887179) is 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine.
What is the SMILES notation for 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine?
The canonical SMILES for 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine is Cn1cc(S(=O)(=O)N2CCCC(C)(c3ccccc3)C2)cn1.
What is the InChIKey of 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine?
The InChIKey is IEKOJHWTVFCLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(14-7-4-3-5-8-14)9-6-10-19(13-16)22(20,21)15-11-17-18(2)12-15/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3.
What are the key properties of 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine?
3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine has a molecular weight of 319.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3-phenylpiperidine is sourced from PubChem (CID 72887179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).