1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate

C20H21NO6S — CID 1292483

IUPAC1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H21NO6S/c22-20(25-13-15-7-8-18-19(11-15)27-14-26-18)16-5-4-6-17(12-16)28(23,24)21-9-2-1-3-10-21/h4-8,11-12H,1-3,9-10,13-14H2
InChIKeyPYMNCYWDZQJHHR-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.95
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate

1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 1292483) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID1292483
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H21NO6S/c22-20(25-13-15-7-8-18-19(11-15)27-14-26-18)16-5-4-6-17(12-16)28(23,24)21-9-2-1-3-10-21/h4-8,11-12H,1-3,9-10,13-14H2
InChIKeyPYMNCYWDZQJHHR-UHFFFAOYSA-N
XLogP2.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(Dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate
CID 2562779
(2,3-Dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24980312
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methoxybenzoic acid
CID 4852132
3-((4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)sulfonyl)benzoic acid
CID 1076555
(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
N-(1,3-benzodioxol-5-ylmethyl)-3-(1-piperidinylsulfonyl)benzamide
CID 1299804
1,3-Benzodioxol-5-ylmethyl 4-(1-pyrrolidinylsulfonyl)benzoate
CID 1304906
1,3-Benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2104605
(4-Methoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 8407895
(3-Morpholin-4-ylsulfonylphenyl)methyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16301474

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate (CID 1292483) is 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PYMNCYWDZQJHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c22-20(25-13-15-7-8-18-19(11-15)27-14-26-18)16-5-4-6-17(12-16)28(23,24)21-9-2-1-3-10-21/h4-8,11-12H,1-3,9-10,13-14H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate?
1,3-benzodioxol-5-ylmethyl 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 403.46 g/mol, XLogP of 2.95, 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 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1292483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).