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

C23H17FN6O4S — CID 87768342

IUPAC[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESO=C(Nc1cccc(F)c1)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1
InChIInChI=1S/C23H17FN6O4S/c24-15-2-1-3-16(12-15)26-23(31)29-22-27-20-9-6-18(13-21(20)28-22)34-35(32,33)19-7-4-17(5-8-19)30-11-10-25-14-30/h1-14H,(H3,26,27,28,29,31)
InChIKeyDAJGQFIJTOJTGP-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.30
Rot. Bonds6

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

[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (PubChem CID 87768342) has the molecular formula C23H17FN6O4S and a molecular weight of 492.49 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
PubChem CID87768342
Molecular FormulaC23H17FN6O4S
Molecular Weight492.49 g/mol
Exact Mass492.10
IUPAC Name[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESO=C(Nc1cccc(F)c1)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1
InChIInChI=1S/C23H17FN6O4S/c24-15-2-1-3-16(12-15)26-23(31)29-22-27-20-9-6-18(13-21(20)28-22)34-35(32,33)19-7-4-17(5-8-19)30-11-10-25-14-30/h1-14H,(H3,26,27,28,29,31)
InChIKeyDAJGQFIJTOJTGP-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-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The IUPAC name of [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (CID 87768342) is [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.
What is the SMILES notation for [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The canonical SMILES for [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is O=C(Nc1cccc(F)c1)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1.
What is the InChIKey of [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The InChIKey is DAJGQFIJTOJTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O4S/c24-15-2-1-3-16(12-15)26-23(31)29-22-27-20-9-6-18(13-21(20)28-22)34-35(32,33)19-7-4-17(5-8-19)30-11-10-25-14-30/h1-14H,(H3,26,27,28,29,31).
What are the key properties of [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
[2-[(3-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-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is sourced from PubChem (CID 87768342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).