methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate

C15H21NO4S — CID 61009164

IUPACmethyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-12-6-8-14(9-7-12)21(18,19)16-10-4-3-5-13(16)11-15(17)20-2/h6-9,13H,3-5,10-11H2,1-2H3
InChIKeyPBKZWYZCSNHFFG-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.10
Rot. Bonds4

About methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate (PubChem CID 61009164) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
PubChem CID61009164
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-12-6-8-14(9-7-12)21(18,19)16-10-4-3-5-13(16)11-15(17)20-2/h6-9,13H,3-5,10-11H2,1-2H3
InChIKeyPBKZWYZCSNHFFG-UHFFFAOYSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 26562171
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
N-(4-ethylphenyl)-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836945
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562158
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451
N-(3-chloro-4-methylphenyl)-2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562219
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 26562223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate (CID 61009164) is methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate is COC(=O)CC1CCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate?
The InChIKey is PBKZWYZCSNHFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-6-8-14(9-7-12)21(18,19)16-10-4-3-5-13(16)11-15(17)20-2/h6-9,13H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate has a molecular weight of 311.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate is sourced from PubChem (CID 61009164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).