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

C15H13ClN4O7S — CID 86743844

IUPACmethyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N(N)C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN4O7S/c1-27-15(22)9-3-5-11(12(6-9)20(23)24)19(17)14(21)8-2-4-10(16)13(7-8)28(18,25)26/h2-7H,17H2,1H3,(H2,18,25,26)
InChIKeyBNDUJHBGAIVZOJ-UHFFFAOYSA-N
MW428.81 g/mol
LogP1.20
Rot. Bonds5

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

methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate (PubChem CID 86743844) has the molecular formula C15H13ClN4O7S and a molecular weight of 428.81 g/mol. Its IUPAC name is methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate
PubChem CID86743844
Molecular FormulaC15H13ClN4O7S
Molecular Weight428.81 g/mol
Exact Mass428.02
IUPAC Namemethyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N(N)C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN4O7S/c1-27-15(22)9-3-5-11(12(6-9)20(23)24)19(17)14(21)8-2-4-10(16)13(7-8)28(18,25)26/h2-7H,17H2,1H3,(H2,18,25,26)
InChIKeyBNDUJHBGAIVZOJ-UHFFFAOYSA-N
XLogP1.20
TPSA175.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate (CID 86743844) is methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate is COC(=O)c1ccc(N(N)C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate?
The InChIKey is BNDUJHBGAIVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O7S/c1-27-15(22)9-3-5-11(12(6-9)20(23)24)19(17)14(21)8-2-4-10(16)13(7-8)28(18,25)26/h2-7H,17H2,1H3,(H2,18,25,26).
What are the key properties of methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate?
methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate has a molecular weight of 428.81 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoate is sourced from PubChem (CID 86743844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).