1-(dichloromethyl)-N'-(4-fluoro-3,5-dimethylbenzenesulfonyl)-N-methyl-2,3-dihydro-1H-indene-2-carbohydrazide

• ChemBase ID: 95638
• Molecular Formular: C20H21Cl2FN2O3S
• Molecular Mass: 459.3617432
• Monoisotopic Mass: 458.06339712
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)F)C)NN(C(=O)C1C(c2c(cccc2)C1)C(Cl)Cl)C
• Canonical SMILES: CN(C(=O)C1Cc2c(C1C(Cl)Cl)cccc2)NS(=O)(=O)c1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C20H21Cl2FN2O3S/c1-11-8-14(9-12(2)18(11)23)29(27,28)24-25(3)20(26)16-10-13-6-4-5-7-15(13)17(16)19(21)22/h4-9,16-17,19,24H,10H2,1-3H3
• InChIKey: NVCMURRHBHLJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloromethyl)-N'-(4-fluoro-3,5-dimethylbenzenesulfonyl)-N-methyl-2,3-dihydro-1H-indene-2-carbohydrazide
• IUPAC Traditional name: 1-(dichloromethyl)-N'-(4-fluoro-3,5-dimethylbenzenesulfonyl)-N-methyl-2,3-dihydro-1H-indene-2-carbohydrazide
• Synonyms: N'-{[1-(dichloromethyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-4-fluoro-N',3,5-trimethylbenzenesulphonohydrazide

Database IDs

• MDL Number: MFCD02089583
• PubChem SID: 162082287
• PubChem CID: 2780151

CALCULATED PROPERTIES

• Acid pKa: 4.9943023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4538293
• LogD (pH = 7.4): 5.5538707
• Log P: 4.647305
• Molar Refractivity: 113.3733 cm^3
• Polarizability: 43.701603 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true