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

C15H12FN3O5S — CID 13326921

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccccc3F)cc2[nH]1
InChIInChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-11-7-6-9(8-12(11)18-14)24-25(21,22)13-5-3-2-4-10(13)16/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyTYIRWNNGSRDABG-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.65
Rot. Bonds4

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

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate (PubChem CID 13326921) has the molecular formula C15H12FN3O5S and a molecular weight of 365.34 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate
PubChem CID13326921
Molecular FormulaC15H12FN3O5S
Molecular Weight365.34 g/mol
Exact Mass365.05
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccccc3F)cc2[nH]1
InChIInChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-11-7-6-9(8-12(11)18-14)24-25(21,22)13-5-3-2-4-10(13)16/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyTYIRWNNGSRDABG-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] 2-fluorobenzenesulfonate?
The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate (CID 13326921) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate.
What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate?
The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccccc3F)cc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate?
The InChIKey is TYIRWNNGSRDABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-11-7-6-9(8-12(11)18-14)24-25(21,22)13-5-3-2-4-10(13)16/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate?
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-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] 2-fluorobenzenesulfonate is sourced from PubChem (CID 13326921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).