3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine

C17H21NO3S2 — CID 110638586

IUPAC3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine
SMILESCc1ccc(OCC2CCCN(S(=O)(=O)c3cccs3)C2)cc1
InChIInChI=1S/C17H21NO3S2/c1-14-6-8-16(9-7-14)21-13-15-4-2-10-18(12-15)23(19,20)17-5-3-11-22-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3
InChIKeyQBMKHTHTCOLMHD-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.54
Rot. Bonds5

About 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine

3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine (PubChem CID 110638586) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine.

Molecular Properties

Compound Name3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine
PubChem CID110638586
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC Name3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine
SMILESCc1ccc(OCC2CCCN(S(=O)(=O)c3cccs3)C2)cc1
InChIInChI=1S/C17H21NO3S2/c1-14-6-8-16(9-7-14)21-13-15-4-2-10-18(12-15)23(19,20)17-5-3-11-22-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3
InChIKeyQBMKHTHTCOLMHD-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(phenoxymethyl)-1-thiophen-2-ylsulfonylpiperidine
CID 110410428
3-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 110638702
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
2-(4-methylphenoxy)ethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843741
(3R)-N-[2-(4-methylphenoxy)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 25496180
1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
CID 110410609
(3R)-N'-(4-methylbenzoyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 9086805
N-[(4-ethoxyphenyl)methyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 24502988
2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49246031
1-(2,5-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410424
3-[(2-methylphenoxy)methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 110410538
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine?
The IUPAC name of 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine (CID 110638586) is 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine.
What is the SMILES notation for 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine?
The canonical SMILES for 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine is Cc1ccc(OCC2CCCN(S(=O)(=O)c3cccs3)C2)cc1.
What is the InChIKey of 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine?
The InChIKey is QBMKHTHTCOLMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-14-6-8-16(9-7-14)21-13-15-4-2-10-18(12-15)23(19,20)17-5-3-11-22-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3.
What are the key properties of 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine?
3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine has a molecular weight of 351.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine is sourced from PubChem (CID 110638586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).