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

C15H21NO4S — CID 11609299

IUPACmethyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21NO4S/c1-12-3-5-14(6-4-12)21(18,19)16-9-7-13(8-10-16)11-15(17)20-2/h3-6,13H,7-11H2,1-2H3
InChIKeyRMBWKGOTEKUZDQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.96
Rot. Bonds4

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

methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (PubChem CID 11609299) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
PubChem CID11609299
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21NO4S/c1-12-3-5-14(6-4-12)21(18,19)16-9-7-13(8-10-16)11-15(17)20-2/h3-6,13H,7-11H2,1-2H3
InChIKeyRMBWKGOTEKUZDQ-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
N-[(2S)-butan-2-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 92866818
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 101353972
methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122678245
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
N-[2-(dimethylamino)ethyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 50767976
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 50767882
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
CID 63876826
methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
CID 129352639

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (CID 11609299) is methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is COC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The InChIKey is RMBWKGOTEKUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-3-5-14(6-4-12)21(18,19)16-9-7-13(8-10-16)11-15(17)20-2/h3-6,13H,7-11H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate has a molecular weight of 311.40 g/mol, XLogP of 1.96, 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-4-yl]acetate is sourced from PubChem (CID 11609299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).