[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate

C21H22N2O9S — CID 2088727

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O9S/c24-17-3-2-15(33(27,28)23-5-7-29-8-6-23)10-16(17)21(26)30-12-20(25)22-11-14-1-4-18-19(9-14)32-13-31-18/h1-4,9-10,24H,5-8,11-13H2,(H,22,25)
InChIKeyDONLSBLNPLAZQG-UHFFFAOYSA-N
MW478.48 g/mol
LogP0.62
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2088727) has the molecular formula C21H22N2O9S and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2088727
Molecular FormulaC21H22N2O9S
Molecular Weight478.48 g/mol
Exact Mass478.10
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O9S/c24-17-3-2-15(33(27,28)23-5-7-29-8-6-23)10-16(17)21(26)30-12-20(25)22-11-14-1-4-18-19(9-14)32-13-31-18/h1-4,9-10,24H,5-8,11-13H2,(H,22,25)
InChIKeyDONLSBLNPLAZQG-UHFFFAOYSA-N
XLogP0.62
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate (CID 2088727) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DONLSBLNPLAZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O9S/c24-17-3-2-15(33(27,28)23-5-7-29-8-6-23)10-16(17)21(26)30-12-20(25)22-11-14-1-4-18-19(9-14)32-13-31-18/h1-4,9-10,24H,5-8,11-13H2,(H,22,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 478.48 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2088727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).