4-ブロモ-6-メチル-1-(4-メチルベンゼンスルホニル)-1H,6H,7H-ピロロ[2,3-C]ピリジン-7-オン

4-Bromo-1,6-dihydro-6-methyl-1-((4-methylphenyl)sulfonyl)-7H-pyrrolo(2,3-c)pyridin-7-one

HCID 89656304CAS 1445993-87-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1
InChIKey: PZEBKVLFDUMYSY-UHFFFAOYSA-N
分子式: C15H13BrN2O3S
平均分子量: 381.2 g/mol
単同位体質量: 379.98302538

名称と識別子

優先名称: 4-Bromo-1,6-dihydro-6-methyl-1-((4-methylphenyl)sulfonyl)-7H-pyrrolo(2,3-c)pyridin-7-one
IUPAC: 4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
現地名: 4-ブロモ-6-メチル-1-(4-メチルベンゼンスルホニル)-1H,6H,7H-ピロロ[2,3-C]ピリジン-7-オン
英語名: 4-bromo-6-methyl-1-tosyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-one
分子式: C15H13BrN2O3S
分子量: 381.24

名称と別名

1445993-87-24-Bromo-1,6-dihydro-6-methyl-1-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-c]pyridin-7-one4-Bromo-1,6-dihydro-6-methyl-1-((4-methylphenyl)sulfonyl)-7H-pyrrolo(2,3-c)pyridin-7-oneRefChem:2904344-Bromo-6-methyl-1-(4-methylbenzenesulfonyl)-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one4-bromo-6-methyl-1-tosyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-oneMFCD304716327H-Pyrrolo[2,3-c]pyridin-7-one, 4-bromo-1,6-dihydro-6-methyl-1-[(4-methylphenyl)sulfonyl]-4-bromo-6-methyl-1-tosyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-oneSCHEMBL15772281PZEBKVLFDUMYSY-UHFFFAOYSA-N

名称をさらに表示

4-ブロモ-6-メチル-1-(4-メチルベンゼンスルホニル)-1H,6H,7H-ピロロ[2,3-C]ピリジン-7-オン4-Bromo-6-methyl-1-tosyl-6-azaindole-7(6H)-one4-bromo-6-methyl-1-tosyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-on4-bromo-6-methyl-1-[(4-methylphenyl)sulfonyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one4-bromo-6-methyl-1-(4-methylbenzenesulfonyl)-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one - [B82952]

DTXSID701124349AKOS030628585CS-W000118SB18302AS-53100SY099649DB-205942P16075

データベース識別子

CAS: 1445993-87-2
PubChem CID: 89656304
DTXSID: DTXSID701124349

物性

構造計算による物性

XLogP: 2.6
極性表面積: 67.8 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 22
形式電荷: 0
複雑度: 590

物理化学的性質

沸点: 564.2 · 564.2±60.0 °C(Predicted)
比重(密度): 1.59 · 1.59±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): -4.4 · -4.40±0.40(Predicted)
InChI: InChI=1S/C15H13BrN2O3S/c1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18/h3-9H,1-2H3
InChIKey: PZEBKVLFDUMYSY-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=C(Br)C2C=CN(S(C3=CC=C(C)C=C3)(=O)=O)C1=2