[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate

C23H17FN6O4S — CID 12018375

IUPAC[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1)Nc1ccccc1F
InChIInChI=1S/C23H17FN6O4S/c24-18-3-1-2-4-19(18)28-23(31)29-22-26-20-10-7-16(13-21(20)27-22)34-35(32,33)17-8-5-15(6-9-17)30-12-11-25-14-30/h1-14H,(H3,26,27,28,29,31)
InChIKeyLCHPLQNHFQFOBP-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.30
Rot. Bonds6

About [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate

[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (PubChem CID 12018375) has the molecular formula C23H17FN6O4S and a molecular weight of 492.49 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
PubChem CID12018375
Molecular FormulaC23H17FN6O4S
Molecular Weight492.49 g/mol
Exact Mass492.10
IUPAC Name[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1)Nc1ccccc1F
InChIInChI=1S/C23H17FN6O4S/c24-18-3-1-2-4-19(18)28-23(31)29-22-26-20-10-7-16(13-21(20)27-22)34-35(32,33)17-8-5-15(6-9-17)30-12-11-25-14-30/h1-14H,(H3,26,27,28,29,31)
InChIKeyLCHPLQNHFQFOBP-UHFFFAOYSA-N
XLogP4.30
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The IUPAC name of [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (CID 12018375) is [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.
What is the SMILES notation for [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The canonical SMILES for [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1)Nc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The InChIKey is LCHPLQNHFQFOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O4S/c24-18-3-1-2-4-19(18)28-23(31)29-22-26-20-10-7-16(13-21(20)27-22)34-35(32,33)17-8-5-15(6-9-17)30-12-11-25-14-30/h1-14H,(H3,26,27,28,29,31).
What are the key properties of [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate has a molecular weight of 492.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is sourced from PubChem (CID 12018375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).