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

C11H16N2O4S2 — CID 79904879

IUPACmethyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C11H16N2O4S2/c1-7-9(18-4-3-11(14)17-2)5-8(12)6-10(7)19(13,15)16/h5-6H,3-4,12H2,1-2H3,(H2,13,15,16)
InChIKeyPMTFYQXPVSCSID-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.88
Rot. Bonds5

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

methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate (PubChem CID 79904879) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate
PubChem CID79904879
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Namemethyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C11H16N2O4S2/c1-7-9(18-4-3-11(14)17-2)5-8(12)6-10(7)19(13,15)16/h5-6H,3-4,12H2,1-2H3,(H2,13,15,16)
InChIKeyPMTFYQXPVSCSID-UHFFFAOYSA-N
XLogP0.88
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylacetate
CID 79904951
5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide
CID 79904878
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758
3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid
CID 163394522
methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
CID 60877672
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
5-amino-3-hydroxy-2-methylbenzenesulfonamide
CID 79904666
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
3-(5-amino-2-methyl-3-sulfamoylanilino)-N-methylpropanamide
CID 79896218
5-amino-2-methyl-3-propan-2-yloxybenzenesulfonamide
CID 79904803
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate (CID 79904879) is methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate is COC(=O)CCSc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate?
The InChIKey is PMTFYQXPVSCSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-7-9(18-4-3-11(14)17-2)5-8(12)6-10(7)19(13,15)16/h5-6H,3-4,12H2,1-2H3,(H2,13,15,16).
What are the key properties of methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate?
methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate has a molecular weight of 304.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate is sourced from PubChem (CID 79904879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).