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

C22H27N5O5S — CID 12018371

IUPAC[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
SMILESCOCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1
InChIInChI=1S/C22H27N5O5S/c1-31-13-12-23-22(28)27-21-25-19-11-8-17(14-20(19)26-21)32-33(29,30)18-9-6-16(7-10-18)24-15-4-2-3-5-15/h6-11,14-15,24H,2-5,12-13H2,1H3,(H3,23,25,26,27,28)
InChIKeyZBAUMXGXRPGZCU-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.45
Rot. Bonds9

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

[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate (PubChem CID 12018371) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
PubChem CID12018371
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
SMILESCOCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1
InChIInChI=1S/C22H27N5O5S/c1-31-13-12-23-22(28)27-21-25-19-11-8-17(14-20(19)26-21)32-33(29,30)18-9-6-16(7-10-18)24-15-4-2-3-5-15/h6-11,14-15,24H,2-5,12-13H2,1H3,(H3,23,25,26,27,28)
InChIKeyZBAUMXGXRPGZCU-UHFFFAOYSA-N
XLogP3.45
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(cyclopentylamino)benzenesulfonate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate (CID 12018371) is [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate is COCCNC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The InChIKey is ZBAUMXGXRPGZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-31-13-12-23-22(28)27-21-25-19-11-8-17(14-20(19)26-21)32-33(29,30)18-9-6-16(7-10-18)24-15-4-2-3-5-15/h6-11,14-15,24H,2-5,12-13H2,1H3,(H3,23,25,26,27,28).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate has a molecular weight of 473.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate is sourced from PubChem (CID 12018371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).