methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate

C10H14N2O4S2 — CID 79904951

IUPACmethyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C10H14N2O4S2/c1-6-8(17-5-10(13)16-2)3-7(11)4-9(6)18(12,14)15/h3-4H,5,11H2,1-2H3,(H2,12,14,15)
InChIKeyHSTHUHMHTMZDBD-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.49
Rot. Bonds4

About methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate

methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate (PubChem CID 79904951) has the molecular formula C10H14N2O4S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate
PubChem CID79904951
Molecular FormulaC10H14N2O4S2
Molecular Weight290.37 g/mol
Exact Mass290.04
IUPAC Namemethyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C10H14N2O4S2/c1-6-8(17-5-10(13)16-2)3-7(11)4-9(6)18(12,14)15/h3-4H,5,11H2,1-2H3,(H2,12,14,15)
InChIKeyHSTHUHMHTMZDBD-UHFFFAOYSA-N
XLogP0.49
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate?
The IUPAC name of methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate (CID 79904951) is methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate is COC(=O)CSc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate?
The InChIKey is HSTHUHMHTMZDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S2/c1-6-8(17-5-10(13)16-2)3-7(11)4-9(6)18(12,14)15/h3-4H,5,11H2,1-2H3,(H2,12,14,15).
What are the key properties of methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate?
methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate has a molecular weight of 290.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate is sourced from PubChem (CID 79904951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).