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

C21H22N2O8S — CID 2352633

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H22N2O8S/c1-14-2-3-15(10-19(14)32(26,27)23-6-8-28-9-7-23)21(25)29-12-20(24)22-16-4-5-17-18(11-16)31-13-30-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,24)
InChIKeyRWAAMZPVBGGUAU-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.54
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2352633) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2352633
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H22N2O8S/c1-14-2-3-15(10-19(14)32(26,27)23-6-8-28-9-7-23)21(25)29-12-20(24)22-16-4-5-17-18(11-16)31-13-30-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,24)
InChIKeyRWAAMZPVBGGUAU-UHFFFAOYSA-N
XLogP1.54
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.54
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] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 2352633) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RWAAMZPVBGGUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-14-2-3-15(10-19(14)32(26,27)23-6-8-28-9-7-23)21(25)29-12-20(24)22-16-4-5-17-18(11-16)31-13-30-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 462.48 g/mol, XLogP of 1.54, 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] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2352633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).