[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

C20H22N2O7S — CID 16558832

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCC(NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O7S/c1-13(14-6-7-17-18(11-14)28-9-8-27-17)21-19(23)12-29-20(24)15-4-3-5-16(10-15)22-30(2,25)26/h3-7,10-11,13,22H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyVHGYIXAENYPRAB-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.86
Rot. Bonds7

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 16558832) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID16558832
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCC(NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O7S/c1-13(14-6-7-17-18(11-14)28-9-8-27-17)21-19(23)12-29-20(24)15-4-3-5-16(10-15)22-30(2,25)26/h3-7,10-11,13,22H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyVHGYIXAENYPRAB-UHFFFAOYSA-N
XLogP1.86
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 25435331
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414252
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 16558782
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198548
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228841
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 43026214
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18192142

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 16558832) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is CC(NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is VHGYIXAENYPRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-13(14-6-7-17-18(11-14)28-9-8-27-17)21-19(23)12-29-20(24)15-4-3-5-16(10-15)22-30(2,25)26/h3-7,10-11,13,22H,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 434.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16558832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).