[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate

C16H12F3N3O6S — CID 23570432

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C16H12F3N3O6S/c1-26-15(23)22-14-20-12-7-4-10(8-13(12)21-14)28-29(24,25)11-5-2-9(3-6-11)27-16(17,18)19/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyHFTRLZGVWLTOPS-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.41
Rot. Bonds5

About [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate (PubChem CID 23570432) has the molecular formula C16H12F3N3O6S and a molecular weight of 431.35 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
PubChem CID23570432
Molecular FormulaC16H12F3N3O6S
Molecular Weight431.35 g/mol
Exact Mass431.04
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C16H12F3N3O6S/c1-26-15(23)22-14-20-12-7-4-10(8-13(12)21-14)28-29(24,25)11-5-2-9(3-6-11)27-16(17,18)19/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyHFTRLZGVWLTOPS-UHFFFAOYSA-N
XLogP3.41
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(propan-2-ylamino)benzenesulfonate
CID 12018856
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
(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
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 86622294
methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
CID 88845141
propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 10267712
(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347988
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate (CID 23570432) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate?
The InChIKey is HFTRLZGVWLTOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O6S/c1-26-15(23)22-14-20-12-7-4-10(8-13(12)21-14)28-29(24,25)11-5-2-9(3-6-11)27-16(17,18)19/h2-8H,1H3,(H2,20,21,22,23).
What are the key properties of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate?
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate has a molecular weight of 431.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 23570432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).