1-[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzenesulfonyl]guanidine

• ChemBase ID: 5753
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: N1C(=O)/C(=C\Nc2ccc(cc2)S(=O)(=O)NC(=N)N)/c2ccccc12
• Canonical SMILES: NC(=N)NS(=O)(=O)c1ccc(cc1)N/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
• InChIKey: DMCRNUMVSATRTP-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzenesulfonyl]guanidine
• IUPAC Traditional name: 1-[4-({[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}amino)benzenesulfonyl]guanidine
• Synonyms: 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE

Database IDs

• PubChem SID: 99444597; 160969180
• PubChem CID: 5288712

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.30459
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.8232362
• LogD (pH = 7.4): 0.8362441
• Log P: 0.8369023
• Molar Refractivity: 106.9256 cm^3
• Polarizability: 35.89108 Å^3
• Polar Surface Area: 137.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: -3.98
• Solubility (Water): 3.76e-02 g/l

DETAILS

DrugBank - DB08126

Drug information: experimental