[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate

C15H12FN3O5S — CID 13326918

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3cccc(F)c3)cc2[nH]1
InChIInChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-6-5-10(8-13(12)18-14)24-25(21,22)11-4-2-3-9(16)7-11/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyNHGCIPXCUDYTRT-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.65
Rot. Bonds4

About [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate (PubChem CID 13326918) has the molecular formula C15H12FN3O5S and a molecular weight of 365.34 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate
PubChem CID13326918
Molecular FormulaC15H12FN3O5S
Molecular Weight365.34 g/mol
Exact Mass365.05
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3cccc(F)c3)cc2[nH]1
InChIInChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-6-5-10(8-13(12)18-14)24-25(21,22)11-4-2-3-9(16)7-11/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyNHGCIPXCUDYTRT-UHFFFAOYSA-N
XLogP2.65
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate?
The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate (CID 13326918) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate.
What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate?
The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3cccc(F)c3)cc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate?
The InChIKey is NHGCIPXCUDYTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-6-5-10(8-13(12)18-14)24-25(21,22)11-4-2-3-9(16)7-11/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate?
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate has a molecular weight of 365.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 3-fluorobenzenesulfonate is sourced from PubChem (CID 13326918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).