methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate

C10H14N2O4S2 — CID 43617667

IUPACmethyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C10H14N2O4S2/c1-16-10(13)4-5-17-9-3-2-7(6-8(9)11)18(12,14)15/h2-3,6H,4-5,11H2,1H3,(H2,12,14,15)
InChIKeyKJYULGWRGXJROV-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.57
Rot. Bonds5

About methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate

methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate (PubChem CID 43617667) has the molecular formula C10H14N2O4S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
PubChem CID43617667
Molecular FormulaC10H14N2O4S2
Molecular Weight290.37 g/mol
Exact Mass290.04
IUPAC Namemethyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C10H14N2O4S2/c1-16-10(13)4-5-17-9-3-2-7(6-8(9)11)18(12,14)15/h2-3,6H,4-5,11H2,1H3,(H2,12,14,15)
InChIKeyKJYULGWRGXJROV-UHFFFAOYSA-N
XLogP0.57
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.57
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

3-amino-4-ethylsulfanylbenzenesulfonamide
CID 43153489
methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate
CID 79904879
methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
CID 78938717
2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
CID 63660072
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
CID 115547531
3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
CID 145147902
2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
CID 63856271
4-amino-3-propylsulfanylbenzenesulfonamide
CID 82899949
methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate
CID 103140969
3-(2-amino-N-methyl-4-sulfamoylanilino)-N,2-dimethylpropanamide
CID 106914323
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate (CID 43617667) is methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate?
The InChIKey is KJYULGWRGXJROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S2/c1-16-10(13)4-5-17-9-3-2-7(6-8(9)11)18(12,14)15/h2-3,6H,4-5,11H2,1H3,(H2,12,14,15).
What are the key properties of methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate?
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate has a molecular weight of 290.37 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate is sourced from PubChem (CID 43617667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).