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

C27H28N2O8S — CID 16558782

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H28N2O8S/c1-17-4-8-21(9-5-17)29-38(32,33)25-15-20(7-11-23(25)34-3)27(31)37-16-26(30)28-18(2)19-6-10-22-24(14-19)36-13-12-35-22/h4-11,14-15,18,29H,12-13,16H2,1-3H3,(H,28,30)
InChIKeyQAESJYLTVNXQLO-UHFFFAOYSA-N
MW540.59 g/mol
LogP3.61
Rot. Bonds9

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

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 16558782) has the molecular formula C27H28N2O8S and a molecular weight of 540.59 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID16558782
Molecular FormulaC27H28N2O8S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H28N2O8S/c1-17-4-8-21(9-5-17)29-38(32,33)25-15-20(7-11-23(25)34-3)27(31)37-16-26(30)28-18(2)19-6-10-22-24(14-19)36-13-12-35-22/h4-11,14-15,18,29H,12-13,16H2,1-3H3,(H,28,30)
InChIKeyQAESJYLTVNXQLO-UHFFFAOYSA-N
XLogP3.61
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522037
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 25435331
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16558832
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503174
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18192142
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55398336
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 36664795

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate (CID 16558782) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is QAESJYLTVNXQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8S/c1-17-4-8-21(9-5-17)29-38(32,33)25-15-20(7-11-23(25)34-3)27(31)37-16-26(30)28-18(2)19-6-10-22-24(14-19)36-13-12-35-22/h4-11,14-15,18,29H,12-13,16H2,1-3H3,(H,28,30).
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 540.59 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 16558782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).