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

C18H15N5O5S — CID 12018850

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1
InChIInChI=1S/C18H15N5O5S/c1-27-18(24)22-17-20-15-7-4-13(10-16(15)21-17)28-29(25,26)14-5-2-12(3-6-14)23-9-8-19-11-23/h2-11H,1H3,(H2,20,21,22,24)
InChIKeyMIKOSCZYCTZEPX-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.69
Rot. Bonds5

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

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (PubChem CID 12018850) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
PubChem CID12018850
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1
InChIInChI=1S/C18H15N5O5S/c1-27-18(24)22-17-20-15-7-4-13(10-16(15)21-17)28-29(25,26)14-5-2-12(3-6-14)23-9-8-19-11-23/h2-11H,1H3,(H2,20,21,22,24)
InChIKeyMIKOSCZYCTZEPX-UHFFFAOYSA-N
XLogP2.69
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767966
[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87768362
[2-(cyclohexylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767728
[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87768342
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid
CID 173155442
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
CID 88844156

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (CID 12018850) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.
What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The InChIKey is MIKOSCZYCTZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S/c1-27-18(24)22-17-20-15-7-4-13(10-16(15)21-17)28-29(25,26)14-5-2-12(3-6-14)23-9-8-19-11-23/h2-11H,1H3,(H2,20,21,22,24).
What are the key properties of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate has a molecular weight of 413.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is sourced from PubChem (CID 12018850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).