[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate

C22H27N5O6S — CID 22147000

IUPAC[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
SMILESCOCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(N4CCC(O)CC4)cc3)cc2[nH]1
InChIInChI=1S/C22H27N5O6S/c1-32-13-10-23-22(29)26-21-24-19-7-4-17(14-20(19)25-21)33-34(30,31)18-5-2-15(3-6-18)27-11-8-16(28)9-12-27/h2-7,14,16,28H,8-13H2,1H3,(H3,23,24,25,26,29)
InChIKeySFFKGXOFOHDRHO-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.06
Rot. Bonds8

About [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate

[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate (PubChem CID 22147000) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
PubChem CID22147000
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
SMILESCOCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(N4CCC(O)CC4)cc3)cc2[nH]1
InChIInChI=1S/C22H27N5O6S/c1-32-13-10-23-22(29)26-21-24-19-7-4-17(14-20(19)25-21)33-34(30,31)18-5-2-15(3-6-18)27-11-8-16(28)9-12-27/h2-7,14,16,28H,8-13H2,1H3,(H3,23,24,25,26,29)
InChIKeySFFKGXOFOHDRHO-UHFFFAOYSA-N
XLogP2.06
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate (CID 22147000) is [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate is COCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(N4CCC(O)CC4)cc3)cc2[nH]1.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate?
The InChIKey is SFFKGXOFOHDRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-32-13-10-23-22(29)26-21-24-19-7-4-17(14-20(19)25-21)33-34(30,31)18-5-2-15(3-6-18)27-11-8-16(28)9-12-27/h2-7,14,16,28H,8-13H2,1H3,(H3,23,24,25,26,29).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate?
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate has a molecular weight of 489.55 g/mol, XLogP of 2.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate is sourced from PubChem (CID 22147000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).