6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiopyran-7-sulfonamide

• ChemBase ID: 156913
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: Cc1cc2c(cc1S(=O)(=O)N)S(=O)(=O)CCC2
• Canonical SMILES: Cc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N
• InChI: InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)
• InChIKey: FNQQBFNIYODEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ^6-benzothiopyran-7-sulfonamide
• IUPAC Traditional name: arresten
• Synonyms: 6-Methyl-1-thia-1,2,3,4-tetrahydronaphthalene-7-sulfonamide 1,1-dioxide; Meticrane; meticrane; 6-甲基-1-硫杂-1,2,3,4-四氢萘-7-磺酰胺-1,1-二氧化物; 美替克仑

Database IDs

• CAS Number: 1084-65-7
• EC Number: 214-112-4
• MDL Number: MFCD00079454
• PubChem SID: 162251050; 24897128
• PubChem CID: 4165

CALCULATED PROPERTIES

• Acid pKa: 9.962724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5696396
• LogD (pH = 7.4): 0.56860137
• Log P: 0.5696529
• Molar Refractivity: 65.0883 cm^3
• Polarizability: 26.391615 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XK6360000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base
• Empirical Formula (Hill Notation): C10H13NO4S2