N-(4-aminobutyl)-5-chloronaphthalene-1-sulfonamide hydrochloride

• ChemBase ID: 73803
• Molecular Formular: C14H18Cl2N2O2S
• Molecular Mass: 349.27592
• Monoisotopic Mass: 348.04660419
• SMILES: S(=O)(=O)(c1cccc2c1cccc2Cl)NCCCCN.Cl
• Canonical SMILES: NCCCCNS(=O)(=O)c1cccc2c1cccc2Cl.Cl
• InChI: InChI=1S/C14H17ClN2O2S.ClH/c15-13-7-3-6-12-11(13)5-4-8-14(12)20(18,19)17-10-2-1-9-16;/h3-8,17H,1-2,9-10,16H2;1H
• InChIKey: IKMXJMNRHREPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(4-aminobutyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
• Synonyms: N-(4-Aminobutyl)-5-chloro-1-naphthalenesulphonamide hydrochloride; W8 Hydrochloride; N-(4-Aminobutyl)-5-chloro-1-naphthalenesulfonamide Monohydrochloride; N-(4-Aminobutyl)-5-chloro-1-naphthalenesulfonamide Hydrochloride; N-(4-Aminobutyl)-5-chloro-1-naphthalenesulfonamide hydrochloride; N-(4-氨基丁基)-5-氯-1-萘磺酰胺 盐酸盐

Database IDs

• CAS Number: 78957-84-3
• MDL Number: MFCD00058416
• PubChem SID: 162038722
• PubChem CID: 9884715

CALCULATED PROPERTIES

• Acid pKa: 9.598215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83583105
• LogD (pH = 7.4): -0.17401426
• Log P: 1.6721315
• Molar Refractivity: 81.8274 cm^3
• Polarizability: 33.87039 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Water
• Apperance: Pale Yellow Needles
• Melting Point: 243-246°C; 243-246°C

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - A1546

Biochem/physiol Actions
抑制血小板聚集的抗肿瘤剂；钙调蛋白拮抗剂

Toronto Research Chemicals - A601900

N-(4-Aminobutyl)-5-chloro-1-naphthalenesulfonamide is a naphthalenesulfonamide derivative as neoplasm inhibitor.