2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoic acid; cyclohexanamine

• ChemBase ID: 131171
• Molecular Formular: C23H35N3O4S2
• Molecular Mass: 481.6717
• Monoisotopic Mass: 481.20689862
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCSC)C(=O)O.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.CSCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C17H22N2O4S2.C6H13N/c1-19(2)15-8-4-7-13-12(15)6-5-9-16(13)25(22,23)18-14(17(20)21)10-11-24-3;7-6-4-2-1-3-5-6/h4-9,14,18H,10-11H2,1-3H3,(H,20,21);6H,1-5,7H2
• InChIKey: JVYRCTROPFAGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoic acid; cyclohexanamine
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoic acid; cyclohexylamine
• Synonyms: Dansyl-DL-methionine cyclohexylammonium salt

Database IDs

• CAS Number: 42808-13-9
• MDL Number: MFCD00625369
• PubChem SID: 162225449
• PubChem CID: 46786028

CALCULATED PROPERTIES

• Acid pKa: 3.4018352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51678413
• LogD (pH = 7.4): -0.7894367
• Log P: 1.239813
• Molar Refractivity: 101.6586 cm^3
• Polarizability: 40.71103 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C