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

C22H24N2O9S — CID 4843440

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H24N2O9S/c1-29-18-5-3-16(11-20(18)34(27,28)24-6-8-30-9-7-24)22(26)31-13-21(25)23-12-15-2-4-17-19(10-15)33-14-32-17/h2-5,10-11H,6-9,12-14H2,1H3,(H,23,25)
InChIKeyOEERFSYSCYLKHY-UHFFFAOYSA-N
MW492.51 g/mol
LogP0.92
Rot. Bonds8

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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4843440) has the molecular formula C22H24N2O9S and a molecular weight of 492.51 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4843440
Molecular FormulaC22H24N2O9S
Molecular Weight492.51 g/mol
Exact Mass492.12
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H24N2O9S/c1-29-18-5-3-16(11-20(18)34(27,28)24-6-8-30-9-7-24)22(26)31-13-21(25)23-12-15-2-4-17-19(10-15)33-14-32-17/h2-5,10-11H,6-9,12-14H2,1H3,(H,23,25)
InChIKeyOEERFSYSCYLKHY-UHFFFAOYSA-N
XLogP0.92
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 50.92
H-Bond Donors ≤ 51
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] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 4843440) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OEERFSYSCYLKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O9S/c1-29-18-5-3-16(11-20(18)34(27,28)24-6-8-30-9-7-24)22(26)31-13-21(25)23-12-15-2-4-17-19(10-15)33-14-32-17/h2-5,10-11H,6-9,12-14H2,1H3,(H,23,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 492.51 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 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] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4843440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).