methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate

C25H24N2O7S — CID 42163049

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H24N2O7S/c1-16-5-3-4-6-21(16)24(28)26-15-17-11-18(25(29)32-2)13-19(12-17)27-35(30,31)20-7-8-22-23(14-20)34-10-9-33-22/h3-8,11-14,27H,9-10,15H2,1-2H3,(H,26,28)
InChIKeyFLJNLDVXDHWUFY-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.28
Rot. Bonds7

About methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate (PubChem CID 42163049) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate
PubChem CID42163049
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H24N2O7S/c1-16-5-3-4-6-21(16)24(28)26-15-17-11-18(25(29)32-2)13-19(12-17)27-35(30,31)20-7-8-22-23(14-20)34-10-9-33-22/h3-8,11-14,27H,9-10,15H2,1-2H3,(H,26,28)
InChIKeyFLJNLDVXDHWUFY-UHFFFAOYSA-N
XLogP3.28
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate (CID 42163049) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate?
The InChIKey is FLJNLDVXDHWUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-16-5-3-4-6-21(16)24(28)26-15-17-11-18(25(29)32-2)13-19(12-17)27-35(30,31)20-7-8-22-23(14-20)34-10-9-33-22/h3-8,11-14,27H,9-10,15H2,1-2H3,(H,26,28).
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate has a molecular weight of 496.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate is sourced from PubChem (CID 42163049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).