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

C21H19N5O4S — CID 87767966

IUPAC[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESO=C(CC1CC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1
InChIInChI=1S/C21H19N5O4S/c27-20(11-14-1-2-14)25-21-23-18-8-5-16(12-19(18)24-21)30-31(28,29)17-6-3-15(4-7-17)26-10-9-22-13-26/h3-10,12-14H,1-2,11H2,(H2,23,24,25,27)
InChIKeyGUCBYNQPGYTQJI-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.25
Rot. Bonds7

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

[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (PubChem CID 87767966) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is [2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
PubChem CID87767966
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
SMILESO=C(CC1CC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1
InChIInChI=1S/C21H19N5O4S/c27-20(11-14-1-2-14)25-21-23-18-8-5-16(12-19(18)24-21)30-31(28,29)17-6-3-15(4-7-17)26-10-9-22-13-26/h3-10,12-14H,1-2,11H2,(H2,23,24,25,27)
InChIKeyGUCBYNQPGYTQJI-UHFFFAOYSA-N
XLogP3.25
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The IUPAC name of [2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate (CID 87767966) is [2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate.
What is the SMILES notation for [2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The canonical SMILES for [2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is O=C(CC1CC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1.
What is the InChIKey of [2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
The InChIKey is GUCBYNQPGYTQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c27-20(11-14-1-2-14)25-21-23-18-8-5-16(12-19(18)24-21)30-31(28,29)17-6-3-15(4-7-17)26-10-9-22-13-26/h3-10,12-14H,1-2,11H2,(H2,23,24,25,27).
What are the key properties of [2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate?
[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate has a molecular weight of 437.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate is sourced from PubChem (CID 87767966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).