methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate

C16H21NO4S — CID 101233883

IUPACmethyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
SMILESC=C1CCC(CC(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H21NO4S/c1-12-5-8-15(9-6-12)22(19,20)17-11-13(2)4-7-14(17)10-16(18)21-3/h5-6,8-9,14H,2,4,7,10-11H2,1,3H3
InChIKeyMWWIPGOWBFXEII-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.27
Rot. Bonds4

About methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate

methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate (PubChem CID 101233883) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
PubChem CID101233883
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
SMILESC=C1CCC(CC(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H21NO4S/c1-12-5-8-15(9-6-12)22(19,20)17-11-13(2)4-7-14(17)10-16(18)21-3/h5-6,8-9,14H,2,4,7,10-11H2,1,3H3
InChIKeyMWWIPGOWBFXEII-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078
methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
CID 177217731
methyl 2-[7-(4-methylphenyl)sulfonyl-6-oxo-7-azaspiro[4.5]decan-8-yl]acetate
CID 177217736
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 101353972
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate
CID 177217604
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 177452495
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate?
The IUPAC name of methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate (CID 101233883) is methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate is C=C1CCC(CC(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate?
The InChIKey is MWWIPGOWBFXEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12-5-8-15(9-6-12)22(19,20)17-11-13(2)4-7-14(17)10-16(18)21-3/h5-6,8-9,14H,2,4,7,10-11H2,1,3H3.
What are the key properties of methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate?
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate has a molecular weight of 323.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate is sourced from PubChem (CID 101233883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).