2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C18H25NO4S — CID 55355211

IUPAC2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESC=C(C)COC(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C18H25NO4S/c1-13(2)12-23-18(20)16-6-5-7-17(9-16)24(21,22)19-10-14(3)8-15(4)11-19/h5-7,9,14-15H,1,8,10-12H2,2-4H3
InChIKeySIMUNBYDDORBFS-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.09
Rot. Bonds5

About 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55355211) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55355211
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESC=C(C)COC(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C18H25NO4S/c1-13(2)12-23-18(20)16-6-5-7-17(9-16)24(21,22)19-10-14(3)8-15(4)11-19/h5-7,9,14-15H,1,8,10-12H2,2-4H3
InChIKeySIMUNBYDDORBFS-UHFFFAOYSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.09
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

pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25354150
(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2642170
(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25388701
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 42887002
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374915
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374919
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 55355211) is 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is C=C(C)COC(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1.
What is the InChIKey of 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is SIMUNBYDDORBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-13(2)12-23-18(20)16-6-5-7-17(9-16)24(21,22)19-10-14(3)8-15(4)11-19/h5-7,9,14-15H,1,8,10-12H2,2-4H3.
What are the key properties of 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 351.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55355211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).