[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C23H26N2O7S — CID 4842229

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N2O7S/c1-16-5-7-18(33(28,29)25-9-3-2-4-10-25)12-19(16)23(27)30-14-22(26)24-13-17-6-8-20-21(11-17)32-15-31-20/h5-8,11-12H,2-4,9-10,13-15H2,1H3,(H,24,26)
InChIKeyQULIBMNMHWJBER-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.37
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 4842229) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID4842229
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N2O7S/c1-16-5-7-18(33(28,29)25-9-3-2-4-10-25)12-19(16)23(27)30-14-22(26)24-13-17-6-8-20-21(11-17)32-15-31-20/h5-8,11-12H,2-4,9-10,13-15H2,1H3,(H,24,26)
InChIKeyQULIBMNMHWJBER-UHFFFAOYSA-N
XLogP2.37
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1252193
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 2989290
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636856
[2-oxo-2-(pentylamino)ethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 9339792
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 4590722
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3236436
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2432664
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 55316042
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916511

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 4842229) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QULIBMNMHWJBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-16-5-7-18(33(28,29)25-9-3-2-4-10-25)12-19(16)23(27)30-14-22(26)24-13-17-6-8-20-21(11-17)32-15-31-20/h5-8,11-12H,2-4,9-10,13-15H2,1H3,(H,24,26).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 474.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4842229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).