[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate

C25H24N4O5S — CID 87767224

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(N(CCO)c4ccccc4)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C25H24N4O5S/c30-15-14-29(18-4-2-1-3-5-18)19-8-11-21(12-9-19)35(32,33)34-20-10-13-22-23(16-20)27-25(26-22)28-24(31)17-6-7-17/h1-5,8-13,16-17,30H,6-7,14-15H2,(H2,26,27,28,31)
InChIKeyACJAJIICYOXEHY-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.81
Rot. Bonds9

About [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate (PubChem CID 87767224) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate
PubChem CID87767224
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(N(CCO)c4ccccc4)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C25H24N4O5S/c30-15-14-29(18-4-2-1-3-5-18)19-8-11-21(12-9-19)35(32,33)34-20-10-13-22-23(16-20)27-25(26-22)28-24(31)17-6-7-17/h1-5,8-13,16-17,30H,6-7,14-15H2,(H2,26,27,28,31)
InChIKeyACJAJIICYOXEHY-UHFFFAOYSA-N
XLogP3.81
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate (CID 87767224) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(N(CCO)c4ccccc4)cc3)cc2[nH]1)C1CC1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate?
The InChIKey is ACJAJIICYOXEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c30-15-14-29(18-4-2-1-3-5-18)19-8-11-21(12-9-19)35(32,33)34-20-10-13-22-23(16-20)27-25(26-22)28-24(31)17-6-7-17/h1-5,8-13,16-17,30H,6-7,14-15H2,(H2,26,27,28,31).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate has a molecular weight of 492.56 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate is sourced from PubChem (CID 87767224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).