[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate

C22H22N6O4S — CID 87768362

IUPAC[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1)NC1CCCC1
InChIInChI=1S/C22H22N6O4S/c29-22(24-15-3-1-2-4-15)27-21-25-19-10-7-17(13-20(19)26-21)32-33(30,31)18-8-5-16(6-9-18)28-12-11-23-14-28/h5-15H,1-4H2,(H3,24,25,26,27,29)
InChIKeyYDJOGUCSJKOCJV-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.58
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate

[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (PubChem CID 87768362) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
PubChem CID87768362
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1)NC1CCCC1
InChIInChI=1S/C22H22N6O4S/c29-22(24-15-3-1-2-4-15)27-21-25-19-10-7-17(13-20(19)26-21)32-33(30,31)18-8-5-16(6-9-18)28-12-11-23-14-28/h5-15H,1-4H2,(H3,24,25,26,27,29)
InChIKeyYDJOGUCSJKOCJV-UHFFFAOYSA-N
XLogP3.58
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclohexylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767728
[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767966
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87768342
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 12018371
[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 23570423
4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid
CID 173155442
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 22147000
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate
CID 22147081
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
CID 87767680
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (CID 87768362) is [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The InChIKey is YDJOGUCSJKOCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c29-22(24-15-3-1-2-4-15)27-21-25-19-10-7-17(13-20(19)26-21)32-33(30,31)18-8-5-16(6-9-18)28-12-11-23-14-28/h5-15H,1-4H2,(H3,24,25,26,27,29).
What are the key properties of [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate has a molecular weight of 466.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is sourced from PubChem (CID 87768362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).