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

C25H30N4O4S — CID 87767918

IUPAC[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C25H30N4O4S/c30-24(17-6-2-1-3-7-17)29-25-27-22-15-12-20(16-23(22)28-25)33-34(31,32)21-13-10-19(11-14-21)26-18-8-4-5-9-18/h10-18,26H,1-9H2,(H2,27,28,29,30)
InChIKeyBKCZMYXHRJWZRG-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.20
Rot. Bonds7

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

[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate (PubChem CID 87767918) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
PubChem CID87767918
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C25H30N4O4S/c30-24(17-6-2-1-3-7-17)29-25-27-22-15-12-20(16-23(22)28-25)33-34(31,32)21-13-10-19(11-14-21)26-18-8-4-5-9-18/h10-18,26H,1-9H2,(H2,27,28,29,30)
InChIKeyBKCZMYXHRJWZRG-UHFFFAOYSA-N
XLogP5.20
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 12018371
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
CID 22146914
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
CID 87767692
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
CID 87767314
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate
CID 22146896
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate
CID 22146847
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate
CID 87767741
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate
CID 22147081
[2-(cyclohexylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767728
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
CID 87767680
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate
CID 87767224

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The IUPAC name of [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate (CID 87767918) is [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate.
What is the SMILES notation for [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The canonical SMILES for [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1)C1CCCCC1.
What is the InChIKey of [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The InChIKey is BKCZMYXHRJWZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c30-24(17-6-2-1-3-7-17)29-25-27-22-15-12-20(16-23(22)28-25)33-34(31,32)21-13-10-19(11-14-21)26-18-8-4-5-9-18/h10-18,26H,1-9H2,(H2,27,28,29,30).
What are the key properties of [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate has a molecular weight of 482.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate is sourced from PubChem (CID 87767918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).