N-methanesulfonyl-N-{4-[2-({2-[4-(N-methanesulfonylmethanesulfonamido)phenyl]ethyl}(methyl)amino)ethoxy]phenyl}methanesulfonamide

• ChemBase ID: 173577
• Molecular Formular: C21H31N3O9S4
• Molecular Mass: 597.74554
• Monoisotopic Mass: 597.09431359
• SMILES: c1c(ccc(c1)OCCN(CCc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C)C)N(S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CN(CCc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C)CCOc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C21H31N3O9S4/c1-22(15-14-18-6-8-19(9-7-18)23(34(2,25)26)35(3,27)28)16-17-33-21-12-10-20(11-13-21)24(36(4,29)30)37(5,31)32/h6-13H,14-17H2,1-5H3
• InChIKey: WETMONLFOJVEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methanesulfonyl-N-{4-[2-({2-[4-(N-methanesulfonylmethanesulfonamido)phenyl]ethyl}(methyl)amino)ethoxy]phenyl}methanesulfonamide
• IUPAC Traditional name: N-methanesulfonyl-N-{4-[2-({2-[4-(N-methanesulfonylmethanesulfonamido)phenyl]ethyl}(methyl)amino)ethoxy]phenyl}methanesulfonamide
• Synonyms: N-[4-[2-[[2-[4-[Bis(methylsulfonyl)amiino]phenyl]ethyl]methylamino]ethoxy]phenyl]-N-(methylsulfonyl)methanesulfonamide-d4; Methyl-[4-(dimethylsulfonylamino)phenylethyl]-[4-(dimethylsulfonylaminophenoxyethyl-d4)amine

Database IDs

• PubChem SID: 164229487
• PubChem CID: 45039813

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -3.5872347
• LogD (pH = 7.4): -1.9504808
• Log P: -0.439074
• Molar Refractivity: 139.6081 cm^3
• Polarizability: 57.75256 Å^3
• Polar Surface Area: 155.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Dimethylformamide
• Apperance: Off-White Solid