methyl N'-(3-aminophenyl)sulfonylcarbamimidate

C8H11N3O3S — CID 10561384

IUPACmethyl N'-(3-aminophenyl)sulfonylcarbamimidate
SMILESCO/C(N)=N/S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C8H11N3O3S/c1-14-8(10)11-15(12,13)7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H2,10,11)
InChIKeyXCDMYUQRJGAESL-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.08
Rot. Bonds2

About methyl N'-(3-aminophenyl)sulfonylcarbamimidate

methyl N'-(3-aminophenyl)sulfonylcarbamimidate (PubChem CID 10561384) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl N'-(3-aminophenyl)sulfonylcarbamimidate.

Molecular Properties

Compound Namemethyl N'-(3-aminophenyl)sulfonylcarbamimidate
PubChem CID10561384
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Namemethyl N'-(3-aminophenyl)sulfonylcarbamimidate
SMILESCO/C(N)=N/S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C8H11N3O3S/c1-14-8(10)11-15(12,13)7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H2,10,11)
InChIKeyXCDMYUQRJGAESL-UHFFFAOYSA-N
XLogP-0.08
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(3-aminophenyl)sulfonylcarbamimidate?
The IUPAC name of methyl N'-(3-aminophenyl)sulfonylcarbamimidate (CID 10561384) is methyl N'-(3-aminophenyl)sulfonylcarbamimidate.
What is the SMILES notation for methyl N'-(3-aminophenyl)sulfonylcarbamimidate?
The canonical SMILES for methyl N'-(3-aminophenyl)sulfonylcarbamimidate is CO/C(N)=N/S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of methyl N'-(3-aminophenyl)sulfonylcarbamimidate?
The InChIKey is XCDMYUQRJGAESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-14-8(10)11-15(12,13)7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H2,10,11).
What are the key properties of methyl N'-(3-aminophenyl)sulfonylcarbamimidate?
methyl N'-(3-aminophenyl)sulfonylcarbamimidate has a molecular weight of 229.26 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-aminophenyl)sulfonylcarbamimidate is sourced from PubChem (CID 10561384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).