[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate

C17H16F2N4O5S — CID 87767734

IUPAC[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
SMILESCOCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1
InChIInChI=1S/C17H16F2N4O5S/c1-27-8-7-20-17(24)23-16-21-13-6-5-10(9-14(13)22-16)28-29(25,26)15-11(18)3-2-4-12(15)19/h2-6,9H,7-8H2,1H3,(H3,20,21,22,23,24)
InChIKeySMKGLAAOEUNWFQ-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.38
Rot. Bonds7

About [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate

[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate (PubChem CID 87767734) has the molecular formula C17H16F2N4O5S and a molecular weight of 426.40 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
PubChem CID87767734
Molecular FormulaC17H16F2N4O5S
Molecular Weight426.40 g/mol
Exact Mass426.08
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
SMILESCOCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1
InChIInChI=1S/C17H16F2N4O5S/c1-27-8-7-20-17(24)23-16-21-13-6-5-10(9-14(13)22-16)28-29(25,26)15-11(18)3-2-4-12(15)19/h2-6,9H,7-8H2,1H3,(H3,20,21,22,23,24)
InChIKeySMKGLAAOEUNWFQ-UHFFFAOYSA-N
XLogP2.38
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate (CID 87767734) is [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate is COCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate?
The InChIKey is SMKGLAAOEUNWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O5S/c1-27-8-7-20-17(24)23-16-21-13-6-5-10(9-14(13)22-16)28-29(25,26)15-11(18)3-2-4-12(15)19/h2-6,9H,7-8H2,1H3,(H3,20,21,22,23,24).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate?
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate has a molecular weight of 426.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 87767734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).