N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}-3-sulfanylpropanamide

• ChemBase ID: 5170
• Molecular Formular: C19H27N3O3S2
• Molecular Mass: 409.56598
• Monoisotopic Mass: 409.14938374
• SMILES: c12cccc(c2cccc1N(C)C)S(=O)(=O)NCCCCNC(=O)CCS
• Canonical SMILES: SCCC(=O)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)
• InChIKey: XPCVYJATJSZGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}-3-sulfanylpropanamide
• IUPAC Traditional name: N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}-3-sulfanylpropanamide
• Synonyms: N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE

Database IDs

• PubChem SID: 99443997; 160968600
• PubChem CID: 11963499

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.704591
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1160197
• LogD (pH = 7.4): 2.1681197
• Log P: 2.1707926
• Molar Refractivity: 113.3252 cm^3
• Polarizability: 45.081936 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -4.73
• Solubility (Water): 7.55e-03 g/l

DETAILS

DrugBank - DB07526

Drug information: experimental