[(3-{2-[4-(2,1,3-benzothiadiazole-4-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 828137
• Molecular Formular: C25H29N5O3S3
• Molecular Mass: 543.72446
• Monoisotopic Mass: 543.14325281
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C25H29N5O3S3/c1-28(19-22-7-4-16-34-22)18-20-5-2-6-21(17-20)33-15-14-29-10-12-30(13-11-29)36(31,32)24-9-3-8-23-25(24)27-35-26-23/h2-9,16-17H,10-15,18-19H2,1H3
• InChIKey: IBBCXTRNTWTJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{2-[4-(2,1,3-benzothiadiazole-4-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(3-{2-[4-(2,1,3-benzothiadiazole-4-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• Synonyms: (3-{2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-piperazinyl]ethoxy}benzyl)methyl(2-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8509391
• LogD (pH = 7.4): 3.2253466
• Log P: 4.240178
• Molar Refractivity: 145.1392 cm^3
• Polarizability: 57.501934 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.96
• LOG S: -2.45
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9