methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate

C12H17N3O4S — CID 20671430

IUPACmethyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(N(C)N=C(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C12H17N3O4S/c1-8(2)14-15(3)9-5-6-10(12(16)19-4)11(7-9)20(13,17)18/h5-7H,1-4H3,(H2,13,17,18)
InChIKeyIZJPJDYNRZWUHH-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.95
Rot. Bonds4

About methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate

methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate (PubChem CID 20671430) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate
PubChem CID20671430
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Namemethyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(N(C)N=C(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C12H17N3O4S/c1-8(2)14-15(3)9-5-6-10(12(16)19-4)11(7-9)20(13,17)18/h5-7H,1-4H3,(H2,13,17,18)
InChIKeyIZJPJDYNRZWUHH-UHFFFAOYSA-N
XLogP0.95
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium
CID 159441168
methyl 4-(2-ethylidenehydrazinyl)-2-sulfamoylbenzoate
CID 67617059
methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate
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CID 174364527
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
methyl 2-sulfamoyl-4-[2-(2,2,2-trifluoroethylidene)hydrazinyl]benzoate
CID 67792091
sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide
CID 139710117
dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
CID 12802659
methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
CID 102931370
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
CID 102930902
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
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CID 18937264

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate?
The IUPAC name of methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate (CID 20671430) is methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate?
The canonical SMILES for methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate is COC(=O)c1ccc(N(C)N=C(C)C)cc1S(N)(=O)=O.
What is the InChIKey of methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate?
The InChIKey is IZJPJDYNRZWUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-8(2)14-15(3)9-5-6-10(12(16)19-4)11(7-9)20(13,17)18/h5-7H,1-4H3,(H2,13,17,18).
What are the key properties of methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate?
methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate has a molecular weight of 299.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate is sourced from PubChem (CID 20671430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).