N-(2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanesulfonamide

HCID 59564698CAS 1083326-75-3

기본 정보

표준 SMILES: COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(C)(=O)=O
InChIKey: NLKPUGUGRJNIMU-UHFFFAOYSA-N
분자식: C13H21BN2O5S
평균 분자량: 328.2 g/mol
단동위원소 질량: 328.12642317

이름 및 식별자

우선 이름: N-(2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanesulfonamide
IUPAC: N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide
영어명: N-[2-METHOXY-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3-PYRIDINYL]-METHANESULFONAMIDE
분자식: C13H21BN2O5S
분자량: 328.19

이름 및 동의어

1083326-75-3N-(2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanesulfonamideN-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methanesulfonamideMFCD12964555N-[2-METHOXY-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3-PYRIDINYL]-METHANESULFONAMIDE6-Methoxy-5-(methylsulfonamido)pyridine-3-boronic acid pinacol esterN-[2-(Methyloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamideC13H21BN2O5SSCHEMBL109782DTXSID50732405NLKPUGUGRJNIMU-UHFFFAOYSA-NAKOS016012119

이름 더 보기

Methanesulfonamide, N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-

(6-METHOXY-5-(METHYLSULFONAMIDO)PYRIDIN-3-YL)BORONIC ACID PINACOL ESTERDA-47966PS-13076CS-0061094F320643A1-11113(6-Methoxy-5-(methylsulfonamido)pyridin-3-yl)boronic acid pinacol ester, 97%N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridyl]methanesulfonamide

데이터베이스 식별자

CAS: 1083326-75-3
PubChem CID: 59564698
DTXSID: DTXSID50732405

물성

구조 계산 물성

극성 표면적: 95.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 4
무거운 원자 수: 22
형식 전하: 0
복잡도: 489

물리화학적 성질

끓는 점: 452.8 · 452.8±55.0 °C(Predicted)
밀도: 1.24 · 1.24±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 6.62 · 6.62±0.50(Predicted)
InChI: InChI=1S/C13H21BN2O5S/c1-12(2)13(3,4)21-14(20-12)9-7-10(16-22(6,17)18)11(19-5)15-8-9/h7-8,16H,1-6H3
InChIKey: NLKPUGUGRJNIMU-UHFFFAOYSA-N
SMILES: CS(NC1=CC(B2OC(C)(C)C(C)(C)O2)=CN=C1OC)(=O)=O