4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide

C25H22N6O2S — CID 10961694

IUPAC4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4cccc5cnccc45)ccc3n2C)cc1
InChIInChI=1S/C25H22N6O2S/c1-31-22-10-9-19(30-34(32,33)23-4-2-3-18-15-28-12-11-20(18)23)14-21(22)29-24(31)13-16-5-7-17(8-6-16)25(26)27/h2-12,14-15,30H,13H2,1H3,(H3,26,27)
InChIKeyOFHIODUZWKEJMN-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.80
Rot. Bonds6

About 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide

4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide (PubChem CID 10961694) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide
PubChem CID10961694
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4cccc5cnccc45)ccc3n2C)cc1
InChIInChI=1S/C25H22N6O2S/c1-31-22-10-9-19(30-34(32,33)23-4-2-3-18-15-28-12-11-20(18)23)14-21(22)29-24(31)13-16-5-7-17(8-6-16)25(26)27/h2-12,14-15,30H,13H2,1H3,(H3,26,27)
InChIKeyOFHIODUZWKEJMN-UHFFFAOYSA-N
XLogP3.80
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide (CID 10961694) is 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4cccc5cnccc45)ccc3n2C)cc1.
What is the InChIKey of 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide?
The InChIKey is OFHIODUZWKEJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-31-22-10-9-19(30-34(32,33)23-4-2-3-18-15-28-12-11-20(18)23)14-21(22)29-24(31)13-16-5-7-17(8-6-16)25(26)27/h2-12,14-15,30H,13H2,1H3,(H3,26,27).
What are the key properties of 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide?
4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide has a molecular weight of 470.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(isoquinolin-5-ylsulfonylamino)-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10961694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).