[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C19H20N2O7S — CID 4793329

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H20N2O7S/c1-13-2-5-15(6-3-13)29(24,25)20-11-19(23)28-12-18(22)21-14-4-7-16-17(10-14)27-9-8-26-16/h2-7,10,20H,8-9,11-12H2,1H3,(H,21,22)
InChIKeyHHQRSPCFQPLRPN-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.23
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 4793329) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID4793329
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H20N2O7S/c1-13-2-5-15(6-3-13)29(24,25)20-11-19(23)28-12-18(22)21-14-4-7-16-17(10-14)27-9-8-26-16/h2-7,10,20H,8-9,11-12H2,1H3,(H,21,22)
InChIKeyHHQRSPCFQPLRPN-UHFFFAOYSA-N
XLogP1.23
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 4793329) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is HHQRSPCFQPLRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-13-2-5-15(6-3-13)29(24,25)20-11-19(23)28-12-18(22)21-14-4-7-16-17(10-14)27-9-8-26-16/h2-7,10,20H,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 420.44 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4793329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).