1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine

C20H28N2O2S — CID 170107299

IUPAC1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine
SMILESC#CCC1CCN(C2CCN(S(=O)(=O)c3cccc(C)c3)CC2)CC1
InChIInChI=1S/C20H28N2O2S/c1-3-5-18-8-12-21(13-9-18)19-10-14-22(15-11-19)25(23,24)20-7-4-6-17(2)16-20/h1,4,6-7,16,18-19H,5,8-15H2,2H3
InChIKeyGZHUDYCNGUSEBS-UHFFFAOYSA-N
MW360.52 g/mol
LogP2.88
Rot. Bonds4

About 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine

1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine (PubChem CID 170107299) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine
PubChem CID170107299
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine
SMILESC#CCC1CCN(C2CCN(S(=O)(=O)c3cccc(C)c3)CC2)CC1
InChIInChI=1S/C20H28N2O2S/c1-3-5-18-8-12-21(13-9-18)19-10-14-22(15-11-19)25(23,24)20-7-4-6-17(2)16-20/h1,4,6-7,16,18-19H,5,8-15H2,2H3
InChIKeyGZHUDYCNGUSEBS-UHFFFAOYSA-N
XLogP2.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
4-(4-methoxypiperidin-1-yl)-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidine
CID 90616697
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
1-(3-methoxyphenyl)sulfonyl-4-(4-methoxypiperidin-1-yl)piperidine
CID 90616602
3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156763

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine?
The IUPAC name of 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine (CID 170107299) is 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine.
What is the SMILES notation for 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine?
The canonical SMILES for 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine is C#CCC1CCN(C2CCN(S(=O)(=O)c3cccc(C)c3)CC2)CC1.
What is the InChIKey of 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine?
The InChIKey is GZHUDYCNGUSEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-3-5-18-8-12-21(13-9-18)19-10-14-22(15-11-19)25(23,24)20-7-4-6-17(2)16-20/h1,4,6-7,16,18-19H,5,8-15H2,2H3.
What are the key properties of 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine?
1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine has a molecular weight of 360.52 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-ynylpiperidine is sourced from PubChem (CID 170107299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).