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

C20H20N2O8S — CID 2432538

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O8S/c23-19(21-15-4-5-17-18(11-15)30-13-29-17)12-28-20(24)14-2-1-3-16(10-14)31(25,26)22-6-8-27-9-7-22/h1-5,10-11H,6-9,12-13H2,(H,21,23)
InChIKeyFGZGUAQKFFZJJA-UHFFFAOYSA-N
MW448.45 g/mol
LogP1.23
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2432538) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2432538
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O8S/c23-19(21-15-4-5-17-18(11-15)30-13-29-17)12-28-20(24)14-2-1-3-16(10-14)31(25,26)22-6-8-27-9-7-22/h1-5,10-11H,6-9,12-13H2,(H,21,23)
InChIKeyFGZGUAQKFFZJJA-UHFFFAOYSA-N
XLogP1.23
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (CID 2432538) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FGZGUAQKFFZJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c23-19(21-15-4-5-17-18(11-15)30-13-29-17)12-28-20(24)14-2-1-3-16(10-14)31(25,26)22-6-8-27-9-7-22/h1-5,10-11H,6-9,12-13H2,(H,21,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 448.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2432538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).