methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate

C15H15ClN4O5S — CID 86743845

IUPACmethyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(N)C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(N)c1
InChIInChI=1S/C15H15ClN4O5S/c1-25-15(22)9-3-5-12(11(17)6-9)20(18)14(21)8-2-4-10(16)13(7-8)26(19,23)24/h2-7H,17-18H2,1H3,(H2,19,23,24)
InChIKeyWVJZXSXWSKBYBT-UHFFFAOYSA-N
MW398.83 g/mol
LogP0.88
Rot. Bonds4

About methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate

methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate (PubChem CID 86743845) has the molecular formula C15H15ClN4O5S and a molecular weight of 398.83 g/mol. Its IUPAC name is methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
PubChem CID86743845
Molecular FormulaC15H15ClN4O5S
Molecular Weight398.83 g/mol
Exact Mass398.05
IUPAC Namemethyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(N)C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(N)c1
InChIInChI=1S/C15H15ClN4O5S/c1-25-15(22)9-3-5-12(11(17)6-9)20(18)14(21)8-2-4-10(16)13(7-8)26(19,23)24/h2-7H,17-18H2,1H3,(H2,19,23,24)
InChIKeyWVJZXSXWSKBYBT-UHFFFAOYSA-N
XLogP0.88
TPSA158.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate (CID 86743845) is methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate is COC(=O)c1ccc(N(N)C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate?
The InChIKey is WVJZXSXWSKBYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O5S/c1-25-15(22)9-3-5-12(11(17)6-9)20(18)14(21)8-2-4-10(16)13(7-8)26(19,23)24/h2-7H,17-18H2,1H3,(H2,19,23,24).
What are the key properties of methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate?
methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate has a molecular weight of 398.83 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoate is sourced from PubChem (CID 86743845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).