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2-chloro-N-[4-[cyclopropyl(oxo)methyl]-5-[[4-(4-morpholinylsulfonyl)phenyl]thio]-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide structure
2-chloro-N-[4-[cyclopropyl(oxo)methyl]-5-[[4-(4-morpholinylsulfonyl)phenyl]thio]-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide structure

2-chloro-N-[4-[cyclopropyl(oxo)methyl]-5-[[4-(4-morpholinylsulfonyl)phenyl]thio]-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

Iupac Name:2-(2,6-difluorophenyl)-5-methoxy-1,3-oxazole-4-carboxylic acid
CAS No.: 1357624-98-6
Molecular Weight:255.177g/mol
Modify Date.: 2018-07-03 15:10
1. Names and Identifiers
1.1 Name
2-chloro-N-[4-[cyclopropyl(oxo)methyl]-5-[[4-(4-morpholinylsulfonyl)phenyl]thio]-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
1.2 CAS No.
1357624-98-6
1.3 CID
121234463
1.4 Molecular Formula
C18H20N2O6S (isomer)
1.5 Inchi
InChI=1S/C11H7F2NO4/c1-17-11-8(10(15)16)14-9(18-11)7-5(12)3-2-4-6(7)13/h2-4H,1H3,(H,15,16)
1.6 InChkey
KIWVZHFEXMNFRH-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=C(N=C(O1)C2=C(C=CC=C2F)F)C(=O)O
1.8 Isomers Smiles
COC1=C(N=C(O1)C2=C(C=CC=C2F)F)C(=O)O
2. Computational chemical data
  • Molecular Weight: 255.177g/molg/mol
  • Molecular Formula: C18H20N2O6S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.4
  • Exact Mass: 255.03431403
  • Monoisotopic Mass: 255.03431403
  • Complexity: 307
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 72.6
  • Heavy Atom Count: 18
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYByOYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwAACAAADAiBngoyjJIIFkCoAyXyXASCiCAvYCAIiCGlDNgeJzaMtTmveWjl5AGcuQeYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
4. Realated Product Infomation