methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate

C12H17N3O5S — CID 116646350

IUPACmethyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1S(=O)(=O)NC(=O)NC(C)C
InChIInChI=1S/C12H17N3O5S/c1-7(2)14-12(17)15-21(18,19)10-5-4-8(13)6-9(10)11(16)20-3/h4-7H,13H2,1-3H3,(H2,14,15,17)
InChIKeyWXRHDODNHAPNLT-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.45
Rot. Bonds4

About methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate

methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate (PubChem CID 116646350) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate
PubChem CID116646350
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Namemethyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1S(=O)(=O)NC(=O)NC(C)C
InChIInChI=1S/C12H17N3O5S/c1-7(2)14-12(17)15-21(18,19)10-5-4-8(13)6-9(10)11(16)20-3/h4-7H,13H2,1-3H3,(H2,14,15,17)
InChIKeyWXRHDODNHAPNLT-UHFFFAOYSA-N
XLogP0.45
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-2-(propylsulfamoyl)benzoate
CID 113402800
1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646346
methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate
CID 22152166
1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646369
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
CID 102931597
methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
CID 107213225
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
1-[(4-amino-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 142675963
1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646344
methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
CID 102931175
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate?
The IUPAC name of methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate (CID 116646350) is methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate?
The canonical SMILES for methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate is COC(=O)c1cc(N)ccc1S(=O)(=O)NC(=O)NC(C)C.
What is the InChIKey of methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate?
The InChIKey is WXRHDODNHAPNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-7(2)14-12(17)15-21(18,19)10-5-4-8(13)6-9(10)11(16)20-3/h4-7H,13H2,1-3H3,(H2,14,15,17).
What are the key properties of methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate?
methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate has a molecular weight of 315.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate is sourced from PubChem (CID 116646350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).