methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate

C18H19NO7S — CID 3845731

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO7S/c1-23-13-4-6-14(7-5-13)27(21,22)19-15(10-18(20)24-2)12-3-8-16-17(9-12)26-11-25-16/h3-9,15,19H,10-11H2,1-2H3
InChIKeyJFMJQXAYMYXRFA-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.01
Rot. Bonds7

About methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate

methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 3845731) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID3845731
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO7S/c1-23-13-4-6-14(7-5-13)27(21,22)19-15(10-18(20)24-2)12-3-8-16-17(9-12)26-11-25-16/h3-9,15,19H,10-11H2,1-2H3
InChIKeyJFMJQXAYMYXRFA-UHFFFAOYSA-N
XLogP2.01
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 3845731) is methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate is COC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is JFMJQXAYMYXRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-23-13-4-6-14(7-5-13)27(21,22)19-15(10-18(20)24-2)12-3-8-16-17(9-12)26-11-25-16/h3-9,15,19H,10-11H2,1-2H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate?
methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 393.42 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3845731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).