(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 34320492
[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 55615577
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2362378
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 3572443
benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate
CID 4784542
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4023259
methyl 2-(3,4-dihydro-2H-chromen-6-ylsulfonylamino)benzoate
CID 110705670
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 41408334
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 6492763
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118

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).