4-[(5-benzenesulfonamido-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzene-1-carboximidamide

• ChemBase ID: 5152
• Molecular Formular: C22H21N5O2S
• Molecular Mass: 419.49944
• Monoisotopic Mass: 419.14159594
• SMILES: N=C(N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1
• Canonical SMILES: NC(=N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
• InChIKey: MEUAVGJWGDPTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-benzenesulfonamido-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzene-1-carboximidamide
• IUPAC Traditional name: 4-[(5-benzenesulfonamido-1-methyl-1,3-benzodiazol-2-yl)methyl]benzenecarboximidamide
• Synonyms: 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE

Database IDs

• PubChem SID: 160968582; 99443979
• PubChem CID: 446805

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6850986
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.03644048
• LogD (pH = 7.4): 2.1138163
• Log P: 2.5778768
• Molar Refractivity: 127.5325 cm^3
• Polarizability: 46.30595 Å^3
• Polar Surface Area: 113.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.34
• LOG S: -4.05
• Solubility (Water): 3.72e-02 g/l

DETAILS

DrugBank - DB07508

Drug information: experimental