[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C22H24N2O8S — CID 4176023

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N2O8S/c1-15-2-4-17(33(27,28)24-6-8-29-9-7-24)13-18(15)23-21(25)14-32-22(26)16-3-5-19-20(12-16)31-11-10-30-19/h2-5,12-13H,6-11,14H2,1H3,(H,23,25)
InChIKeyIAGOAYHPIRBFES-UHFFFAOYSA-N
MW476.51 g/mol
LogP1.58
Rot. Bonds6

About [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 4176023) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID4176023
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N2O8S/c1-15-2-4-17(33(27,28)24-6-8-29-9-7-24)13-18(15)23-21(25)14-32-22(26)16-3-5-19-20(12-16)31-11-10-30-19/h2-5,12-13H,6-11,14H2,1H3,(H,23,25)
InChIKeyIAGOAYHPIRBFES-UHFFFAOYSA-N
XLogP1.58
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 4176023) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is IAGOAYHPIRBFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-15-2-4-17(33(27,28)24-6-8-29-9-7-24)13-18(15)23-21(25)14-32-22(26)16-3-5-19-20(12-16)31-11-10-30-19/h2-5,12-13H,6-11,14H2,1H3,(H,23,25).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 4176023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).