1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine

C19H23NO3S — CID 110410609

IUPAC1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
SMILESCc1cccc(OCC2CCCN(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C19H23NO3S/c1-16-7-5-9-18(13-16)23-15-17-8-6-12-20(14-17)24(21,22)19-10-3-2-4-11-19/h2-5,7,9-11,13,17H,6,8,12,14-15H2,1H3
InChIKeyOSGAYIKANGRQTJ-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.47
Rot. Bonds5

About 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine

1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine (PubChem CID 110410609) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
PubChem CID110410609
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
SMILESCc1cccc(OCC2CCCN(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C19H23NO3S/c1-16-7-5-9-18(13-16)23-15-17-8-6-12-20(14-17)24(21,22)19-10-3-2-4-11-19/h2-5,7,9-11,13,17H,6,8,12,14-15H2,1H3
InChIKeyOSGAYIKANGRQTJ-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110638544
3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
1-(4-methoxy-3-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410419
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
3-[(4-fluorophenoxy)methyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 110638702
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
1-(2,5-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410424
3-[(1-methylimidazol-2-yl)methyl]-1-(3-methylphenyl)sulfonylpiperidine
CID 154796219
N-[[1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-2-amine
CID 63241431
1-(2-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 86972427
3-(phenoxymethyl)-1-thiophen-2-ylsulfonylpiperidine
CID 110410428

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine?
The IUPAC name of 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine (CID 110410609) is 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine?
The canonical SMILES for 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine is Cc1cccc(OCC2CCCN(S(=O)(=O)c3ccccc3)C2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine?
The InChIKey is OSGAYIKANGRQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-16-7-5-9-18(13-16)23-15-17-8-6-12-20(14-17)24(21,22)19-10-3-2-4-11-19/h2-5,7,9-11,13,17H,6,8,12,14-15H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine?
1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine has a molecular weight of 345.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine is sourced from PubChem (CID 110410609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).