[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C22H24N2O7S — CID 3503926

IUPAC[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O7S/c1-15-5-7-17(32(27,28)24-9-3-2-4-10-24)12-18(15)23-21(25)13-29-22(26)16-6-8-19-20(11-16)31-14-30-19/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,23,25)
InChIKeyOFVXSFJLTCJONG-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.69
Rot. Bonds6

About [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 3503926) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID3503926
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O7S/c1-15-5-7-17(32(27,28)24-9-3-2-4-10-24)12-18(15)23-21(25)13-29-22(26)16-6-8-19-20(11-16)31-14-30-19/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,23,25)
InChIKeyOFVXSFJLTCJONG-UHFFFAOYSA-N
XLogP2.69
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 3503926) is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is OFVXSFJLTCJONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-15-5-7-17(32(27,28)24-9-3-2-4-10-24)12-18(15)23-21(25)13-29-22(26)16-6-8-19-20(11-16)31-14-30-19/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,23,25).
What are the key properties of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3503926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).