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

C21H22N2O8S — CID 5244664

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22N2O8S/c24-20(14-30-21(25)19-13-29-17-6-1-2-7-18(17)31-19)22-15-4-3-5-16(12-15)32(26,27)23-8-10-28-11-9-23/h1-7,12,19H,8-11,13-14H2,(H,22,24)
InChIKeyWABYQRLVAYGPNY-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.03
Rot. Bonds6

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

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 5244664) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID5244664
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22N2O8S/c24-20(14-30-21(25)19-13-29-17-6-1-2-7-18(17)31-19)22-15-4-3-5-16(12-15)32(26,27)23-8-10-28-11-9-23/h1-7,12,19H,8-11,13-14H2,(H,22,24)
InChIKeyWABYQRLVAYGPNY-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 3569637
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41093876
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[2-(3-nitroanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407208
N-(3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 17070441
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 4854297
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614706
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 4837621

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 5244664) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is WABYQRLVAYGPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c24-20(14-30-21(25)19-13-29-17-6-1-2-7-18(17)31-19)22-15-4-3-5-16(12-15)32(26,27)23-8-10-28-11-9-23/h1-7,12,19H,8-11,13-14H2,(H,22,24).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 5244664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).