N-(6-aminohexyl)naphthalene-1-sulfonamide

• ChemBase ID: 104102
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: NCCCCCCNS(=O)(=O)c1cccc2ccccc12
• Canonical SMILES: NCCCCCCNS(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C16H22N2O2S/c17-12-5-1-2-6-13-18-21(19,20)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13,17H2
• InChIKey: FVJRBJIENDRNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-aminohexyl)naphthalene-1-sulfonamide
• IUPAC Traditional name: N-(6-aminohexyl)naphthalene-1-sulfonamide
• Synonyms: N-(6-AMINOHEXYL)-1-NAPHTHALENESULFONAMIDE

Database IDs

• CAS Number: 61714-25-8
• PubChem SID: 162092468
• PubChem CID: 4314

CALCULATED PROPERTIES

• Acid pKa: 9.741978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5598108
• LogD (pH = 7.4): -0.0792943
• Log P: 1.8492074
• Molar Refractivity: 86.2246 cm^3
• Polarizability: 35.704704 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02154744

(W5) Hydrochloride Reported to be a calmodulin antagonist.

REFERENCES

• Hidaka, H., et al., Proc Nat. Acad. Sci. USA, 78: 4354, (1981).