(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C23H21NO7S — CID 35516996

IUPAC(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCOc1cccc(COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H21NO7S/c1-28-17-6-4-5-16(13-17)15-31-23(25)19-7-2-3-8-20(19)24-32(26,27)18-9-10-21-22(14-18)30-12-11-29-21/h2-10,13-14,24H,11-12,15H2,1H3
InChIKeyWKOLZNBMUYVJTG-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.62
Rot. Bonds7

About (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 35516996) has the molecular formula C23H21NO7S and a molecular weight of 455.49 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID35516996
Molecular FormulaC23H21NO7S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Name(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCOc1cccc(COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H21NO7S/c1-28-17-6-4-5-16(13-17)15-31-23(25)19-7-2-3-8-20(19)24-32(26,27)18-9-10-21-22(14-18)30-12-11-29-21/h2-10,13-14,24H,11-12,15H2,1H3
InChIKeyWKOLZNBMUYVJTG-UHFFFAOYSA-N
XLogP3.62
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 35516996) is (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is COc1cccc(COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is WKOLZNBMUYVJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S/c1-28-17-6-4-5-16(13-17)15-31-23(25)19-7-2-3-8-20(19)24-32(26,27)18-9-10-21-22(14-18)30-12-11-29-21/h2-10,13-14,24H,11-12,15H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 455.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 35516996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).