[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate

C15H10F3N3O5S — CID 22147004

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(F)cc(F)cc3F)cc2[nH]1
InChIInChI=1S/C15H10F3N3O5S/c1-25-15(22)21-14-19-11-3-2-8(6-12(11)20-14)26-27(23,24)13-9(17)4-7(16)5-10(13)18/h2-6H,1H3,(H2,19,20,21,22)
InChIKeyVOVRSYTUWIFGLG-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.93
Rot. Bonds4

About [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate (PubChem CID 22147004) has the molecular formula C15H10F3N3O5S and a molecular weight of 401.32 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
PubChem CID22147004
Molecular FormulaC15H10F3N3O5S
Molecular Weight401.32 g/mol
Exact Mass401.03
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(F)cc(F)cc3F)cc2[nH]1
InChIInChI=1S/C15H10F3N3O5S/c1-25-15(22)21-14-19-11-3-2-8(6-12(11)20-14)26-27(23,24)13-9(17)4-7(16)5-10(13)18/h2-6H,1H3,(H2,19,20,21,22)
InChIKeyVOVRSYTUWIFGLG-UHFFFAOYSA-N
XLogP2.93
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.93
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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Related Compounds

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
CID 88844156
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 86622294
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
[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
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
CID 159644896
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate?
The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate (CID 22147004) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate.
What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate?
The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(F)cc(F)cc3F)cc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate?
The InChIKey is VOVRSYTUWIFGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O5S/c1-25-15(22)21-14-19-11-3-2-8(6-12(11)20-14)26-27(23,24)13-9(17)4-7(16)5-10(13)18/h2-6H,1H3,(H2,19,20,21,22).
What are the key properties of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate?
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate has a molecular weight of 401.32 g/mol, XLogP of 2.93, 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] 2,4,6-trifluorobenzenesulfonate is sourced from PubChem (CID 22147004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).