4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine

C16H25NO2S — CID 11580218

IUPAC4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine
SMILESCCCN1CCC(c2cccc(S(C)(=O)=O)c2C)CC1
InChIInChI=1S/C16H25NO2S/c1-4-10-17-11-8-14(9-12-17)15-6-5-7-16(13(15)2)20(3,18)19/h5-7,14H,4,8-12H2,1-3H3
InChIKeyBIAMYHMTTZKLCP-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.99
Rot. Bonds4

About 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine

4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine (PubChem CID 11580218) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine.

Molecular Properties

Compound Name4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine
PubChem CID11580218
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine
SMILESCCCN1CCC(c2cccc(S(C)(=O)=O)c2C)CC1
InChIInChI=1S/C16H25NO2S/c1-4-10-17-11-8-14(9-12-17)15-6-5-7-16(13(15)2)20(3,18)19/h5-7,14H,4,8-12H2,1-3H3
InChIKeyBIAMYHMTTZKLCP-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine?
The IUPAC name of 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine (CID 11580218) is 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine.
What is the SMILES notation for 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine?
The canonical SMILES for 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine is CCCN1CCC(c2cccc(S(C)(=O)=O)c2C)CC1.
What is the InChIKey of 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine?
The InChIKey is BIAMYHMTTZKLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-10-17-11-8-14(9-12-17)15-6-5-7-16(13(15)2)20(3,18)19/h5-7,14H,4,8-12H2,1-3H3.
What are the key properties of 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine?
4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine has a molecular weight of 295.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-methylsulfonylphenyl)-1-propylpiperidine is sourced from PubChem (CID 11580218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).