methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate

C16H13ClN4O6S — CID 150150661

IUPACmethyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c([nH]c(=O)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N
InChIInChI=1S/C16H13ClN4O6S/c1-27-15(23)8-3-5-10-13(12(8)18)20-16(24)21(10)14(22)7-2-4-9(17)11(6-7)28(19,25)26/h2-6H,18H2,1H3,(H,20,24)(H2,19,25,26)
InChIKeyFFEDQPMZFABLSZ-UHFFFAOYSA-N
MW424.82 g/mol
LogP0.69
Rot. Bonds3

About methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate

methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 150150661) has the molecular formula C16H13ClN4O6S and a molecular weight of 424.82 g/mol. Its IUPAC name is methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate
PubChem CID150150661
Molecular FormulaC16H13ClN4O6S
Molecular Weight424.82 g/mol
Exact Mass424.02
IUPAC Namemethyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c([nH]c(=O)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N
InChIInChI=1S/C16H13ClN4O6S/c1-27-15(23)8-3-5-10-13(12(8)18)20-16(24)21(10)14(22)7-2-4-9(17)11(6-7)28(19,25)26/h2-6H,18H2,1H3,(H,20,24)(H2,19,25,26)
InChIKeyFFEDQPMZFABLSZ-UHFFFAOYSA-N
XLogP0.69
TPSA167.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate (CID 150150661) is methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2c([nH]c(=O)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N.
What is the InChIKey of methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate?
The InChIKey is FFEDQPMZFABLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O6S/c1-27-15(23)8-3-5-10-13(12(8)18)20-16(24)21(10)14(22)7-2-4-9(17)11(6-7)28(19,25)26/h2-6H,18H2,1H3,(H,20,24)(H2,19,25,26).
What are the key properties of methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate?
methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 424.82 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 150150661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).