[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate

C31H24FN7O11S3 — CID 160925633

About [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate (PubChem CID 160925633) has the molecular formula C31H24FN7O11S3 and a molecular weight of 785.77 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate.

Molecular Properties

• Compound Name: [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate
• PubChem CID: 160925633
• Molecular Formula: C31H24FN7O11S3
• Molecular Weight: 785.77 g/mol
• Exact Mass: 785.07
• IUPAC Name: [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate
• SMILES: COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(-c4ccon4)s3)cc2[nH]1.COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccccc3F)cc2[nH]1
• InChI: InChI=1S/C16H12N4O6S2.C15H12FN3O5S/c1-24-16(21)19-15-17-10-3-2-9(8-12(10)18-15)26-28(22,23)14-5-4-13(27-14)11-6-7-25-20-11;1-23-15(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,(H2,17,18,19,21);2-8H,1H3,(H2,17,18,19,20)
• InChIKey: SSPIDPZFQSRGBR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 246.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.77
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate?

The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate (CID 160925633) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate.

What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate?

The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(-c4ccon4)s3)cc2[nH]1.COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccccc3F)cc2[nH]1.

What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate?

The InChIKey is SSPIDPZFQSRGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6S2.C15H12FN3O5S/c1-24-16(21)19-15-17-10-3-2-9(8-12(10)18-15)26-28(22,23)14-5-4-13(27-14)11-6-7-25-20-11;1-23-15(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,(H2,17,18,19,21);2-8H,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] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate?

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate has a molecular weight of 785.77 g/mol, XLogP of 5.87, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-fluorobenzenesulfonate;[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 5-(1,2-oxazol-3-yl)thiophene-2-sulfonate is sourced from PubChem (CID 160925633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).