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

C22H20N2O8S — CID 42431853

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccoc2)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H20N2O8S/c1-29-22(26)16-8-14(12-23-21(25)15-4-5-30-13-15)9-17(10-16)24-33(27,28)18-2-3-19-20(11-18)32-7-6-31-19/h2-5,8-11,13,24H,6-7,12H2,1H3,(H,23,25)
InChIKeyREDBMVLAMNZKHI-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.57
Rot. Bonds7

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

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate (PubChem CID 42431853) has the molecular formula C22H20N2O8S and a molecular weight of 472.48 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate
PubChem CID42431853
Molecular FormulaC22H20N2O8S
Molecular Weight472.48 g/mol
Exact Mass472.09
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccoc2)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H20N2O8S/c1-29-22(26)16-8-14(12-23-21(25)15-4-5-30-13-15)9-17(10-16)24-33(27,28)18-2-3-19-20(11-18)32-7-6-31-19/h2-5,8-11,13,24H,6-7,12H2,1H3,(H,23,25)
InChIKeyREDBMVLAMNZKHI-UHFFFAOYSA-N
XLogP2.57
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate (CID 42431853) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)c2ccoc2)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate?
The InChIKey is REDBMVLAMNZKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8S/c1-29-22(26)16-8-14(12-23-21(25)15-4-5-30-13-15)9-17(10-16)24-33(27,28)18-2-3-19-20(11-18)32-7-6-31-19/h2-5,8-11,13,24H,6-7,12H2,1H3,(H,23,25).
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate has a molecular weight of 472.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate is sourced from PubChem (CID 42431853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).