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

C17H17NO6S — CID 1041318

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H17NO6S/c1-11-3-4-12(17(19)22-2)9-14(11)18-25(20,21)13-5-6-15-16(10-13)24-8-7-23-15/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyYRHDAVZQMSEEIT-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.35
Rot. Bonds4

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

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate (PubChem CID 1041318) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate
PubChem CID1041318
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H17NO6S/c1-11-3-4-12(17(19)22-2)9-14(11)18-25(20,21)13-5-6-15-16(10-13)24-8-7-23-15/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyYRHDAVZQMSEEIT-UHFFFAOYSA-N
XLogP2.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate (CID 1041318) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate?
The InChIKey is YRHDAVZQMSEEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-11-3-4-12(17(19)22-2)9-14(11)18-25(20,21)13-5-6-15-16(10-13)24-8-7-23-15/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate has a molecular weight of 363.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoate is sourced from PubChem (CID 1041318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).