1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C21H23NO6S — CID 2104605

IUPAC1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H23NO6S/c1-15-8-10-22(11-9-15)29(24,25)18-5-3-17(4-6-18)21(23)26-13-16-2-7-19-20(12-16)28-14-27-19/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeySIZRSXWJODZILD-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.19
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 2104605) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID2104605
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H23NO6S/c1-15-8-10-22(11-9-15)29(24,25)18-5-3-17(4-6-18)21(23)26-13-16-2-7-19-20(12-16)28-14-27-19/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeySIZRSXWJODZILD-UHFFFAOYSA-N
XLogP3.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Benzodioxol-5-ylmethyl 3-(piperidin-1-ylsulfonyl)benzoate
CID 1292483
Ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 2465454
[3-(Dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate
CID 2562779
1,3-Benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 24978776
(2,3-Dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24980312
(3,4-Dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 9097064
1,3-Benzodioxol-5-ylmethyl 4-(1-piperidinylsulfonyl)benzoate
CID 1116390
1,3-Benzodioxol-5-ylmethyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate
CID 1249003
1,3-Benzodioxol-5-ylmethyl 4-(1-pyrrolidinylsulfonyl)benzoate
CID 1304906
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2138985
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3949859

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 2104605) is 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is SIZRSXWJODZILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-8-10-22(11-9-15)29(24,25)18-5-3-17(4-6-18)21(23)26-13-16-2-7-19-20(12-16)28-14-27-19/h2-7,12,15H,8-11,13-14H2,1H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 417.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2104605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).