CAS 14347-25-2 N-[2-(benzyloxy)-5-(2-bromoacetyl)phenyl]methanesulfonamide (HCID 11200351)

基本情報

CAS: 14347-25-2
標準SMILES: CS(=O)(=O)Nc1cc(C(=O)CBr)ccc1OCc1ccccc1
InChIKey: MSZJJGHZRBKVHQ-UHFFFAOYSA-N
分子式: C16H16BrNO4S
平均分子量: 398.3 g/mol
単同位体質量: 396.99834109

名称と識別子

優先名称: N-[2-(benzyloxy)-5-(2-bromoacetyl)phenyl]methanesulfonamide
IUPAC: N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]methanesulfonamide
英語名: 2-Bromo-1-[4-phenylmethoxy-3-[(methylsulfonyl)amino]phenyl]ethanone
分子式: C16H16BrNO4S
分子量: 398.27

名称と別名

N-(2-(benzyloxy)-5-(2-bromoacetyl)phenyl)methanesulfonamideN-[2-(benzyloxy)-5-(2-bromoacetyl)phenyl]methanesulfonamideRefChem:824810867-672-214347-25-2N-(2-benzyloxy-5-bromoacetyl-phenyl)-methanesulfonamiden-[2-(benzyloxy)-5-(bromoacetyl)phenyl]methanesulfonamideN-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]methanesulfonamide2-bromo-1-[4-phenylmethoxy-3-[(methylsulfonyl)amino]phenyl]ethanoneSCHEMBL1221632DTXSID40458561MSZJJGHZRBKVHQ-UHFFFAOYSA-N

名称をさらに表示

Methanesulfonamide, N-[5-(2-bromoacetyl)-2-(phenylmethoxy)phenyl]-

DB-343485EN300-12638376N-[5-(bromoacetyl)-2-(phenylmethoxy)phenyl]methanesulphonamide2-bromo-1-[4-(phenyl-methoxy)-3-[(methylsulfonyl)amino]phenyl]ethanone

データベース識別子

CAS: 14347-25-2
PubChem CID: 11200351
DTXSID: DTXSID40458561

物性

構造計算による物性

XLogP: 2.8
極性表面積: 80.9 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 7
重原子数: 23
形式電荷: 0
複雑度: 485

物理化学的性質

沸点: 549.5 · 549.5±60.0 °C(Predicted)
比重(密度): 1.535 · 1.535±0.06 g/cm3(Predicted)
酸解離定数(Pka): 7.44 · 7.44±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.