3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine

C22H36N2O2S — CID 4313386

IUPAC3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine
SMILESCc1ccc(S(=O)(=O)CC(CN2CCCC(C)C2)N2CCCC(C)C2)cc1
InChIInChI=1S/C22H36N2O2S/c1-18-8-10-22(11-9-18)27(25,26)17-21(24-13-5-7-20(3)15-24)16-23-12-4-6-19(2)14-23/h8-11,19-21H,4-7,12-17H2,1-3H3
InChIKeyFXDNNCFKUREDQO-UHFFFAOYSA-N
MW392.61 g/mol
LogP3.60
Rot. Bonds6

About 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine

3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine (PubChem CID 4313386) has the molecular formula C22H36N2O2S and a molecular weight of 392.61 g/mol. Its IUPAC name is 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine.

Molecular Properties

Compound Name3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine
PubChem CID4313386
Molecular FormulaC22H36N2O2S
Molecular Weight392.61 g/mol
Exact Mass392.25
IUPAC Name3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine
SMILESCc1ccc(S(=O)(=O)CC(CN2CCCC(C)C2)N2CCCC(C)C2)cc1
InChIInChI=1S/C22H36N2O2S/c1-18-8-10-22(11-9-18)27(25,26)17-21(24-13-5-7-20(3)15-24)16-23-12-4-6-19(2)14-23/h8-11,19-21H,4-7,12-17H2,1-3H3
InChIKeyFXDNNCFKUREDQO-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 47206414
(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
CID 7376357
4-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061336
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(2S)-1-(4-methylphenyl)sulfonyl-3-piperidin-1-ylpropan-2-ol
CID 118527312
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
1-[(2R)-3-(4-nitrophenyl)sulfonyl-2-pyrrolidin-1-ylpropyl]pyrrolidine
CID 2209059
4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098816
1-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 5043058
1-(3-naphthalen-2-ylsulfonyl-2-pyrrolidin-1-ylpropyl)pyrrolidine
CID 2955483
1-(3-methylpiperidin-1-yl)propane-2-sulfinate
CID 174657450
(2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine
CID 99822457

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine?
The IUPAC name of 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine (CID 4313386) is 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine.
What is the SMILES notation for 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine?
The canonical SMILES for 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine is Cc1ccc(S(=O)(=O)CC(CN2CCCC(C)C2)N2CCCC(C)C2)cc1.
What is the InChIKey of 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine?
The InChIKey is FXDNNCFKUREDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2S/c1-18-8-10-22(11-9-18)27(25,26)17-21(24-13-5-7-20(3)15-24)16-23-12-4-6-19(2)14-23/h8-11,19-21H,4-7,12-17H2,1-3H3.
What are the key properties of 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine?
3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine has a molecular weight of 392.61 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine is sourced from PubChem (CID 4313386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).