N-(7-carbamimidoylnaphthalen-1-yl)-3-[(3-hydroxypropoxy)sulfonyl]benzamide

• ChemBase ID: 4675
• Molecular Formular: C21H21N3O5S
• Molecular Mass: 427.47354
• Monoisotopic Mass: 427.12019179
• SMILES: c12c(cccc1ccc(c2)C(=N)N)NC(=O)c1cccc(c1)S(=O)(=O)OCCCO
• Canonical SMILES: OCCCOS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1cc(cc2)C(=N)N
• InChI: InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
• InChIKey: PXERBGNIBOFZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-carbamimidoylnaphthalen-1-yl)-3-[(3-hydroxypropoxy)sulfonyl]benzamide
• IUPAC Traditional name: N-(7-carbamimidoylnaphthalen-1-yl)-3-(3-hydroxypropoxysulfonyl)benzamide
• Synonyms: 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE

Database IDs

• PubChem SID: 160968107; 99443493
• PubChem CID: 11304895

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8627405
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5113857
• LogD (pH = 7.4): -0.49056435
• Log P: 1.354152
• Molar Refractivity: 125.9767 cm^3
• Polarizability: 45.10104 Å^3
• Polar Surface Area: 142.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.71
• LOG S: -4.33
• Solubility (Water): 1.98e-02 g/l

DETAILS

DrugBank - DB07022

Drug information: experimental