methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate

C15H12FN3O4S — CID 122149476

IUPACmethyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C15H12FN3O4S/c1-23-15(20)9-2-4-11(16)14(6-9)24(21,22)19-10-3-5-12-13(7-10)18-8-17-12/h2-8,19H,1H3,(H,17,18)
InChIKeyTUGBVTFLABEHAK-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate

methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate (PubChem CID 122149476) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate
PubChem CID122149476
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Namemethyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C15H12FN3O4S/c1-23-15(20)9-2-4-11(16)14(6-9)24(21,22)19-10-3-5-12-13(7-10)18-8-17-12/h2-8,19H,1H3,(H,17,18)
InChIKeyTUGBVTFLABEHAK-UHFFFAOYSA-N
XLogP2.29
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate (CID 122149476) is methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc3nc[nH]c3c2)c1.
What is the InChIKey of methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate?
The InChIKey is TUGBVTFLABEHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c1-23-15(20)9-2-4-11(16)14(6-9)24(21,22)19-10-3-5-12-13(7-10)18-8-17-12/h2-8,19H,1H3,(H,17,18).
What are the key properties of methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate?
methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate has a molecular weight of 349.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3H-benzimidazol-5-ylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 122149476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).