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Home> Encyclopedia > Hot Product Listed M   > MOLPORT-029-941-605
1327181-17-8 structure

MOLPORT-029-941-605

Iupac Name:methyl (Z)-3-(4-methylanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CAS No.:1327181-17-8
Molecular Weight:373.467
Molecular Formula:C20H23NO4S (isomer)
Names and Identifiers
Synonyms

AKOS025393079 BS-6771 HTS004063 methyl (2z)-2-[(4-isopropylphenyl)sulfonyl]-3-[(4-methylphenyl)amino]acrylate methyl (2z)-3-[(4-methylphenyl)amino]-2-[4-(propan-2-yl)benzenesulfonyl]prop-2-enoate ZINC100025888

Inchi
InChI=1S/C20H23NO4S/c1-14(2)16-7-11-18(12-8-16)26(23,24)19(20(22)25-4)13-21-17-9-5-15(3)6-10-17/h5-14,21H,1-4H3/b19-13-
InChkey
GKTDYTIMRYEGKS-UYRXBGFRSA-N
Canonical Smiles
CC1=CC=C(C=C1)NC=C(C(=O)OC)S(=O)(=O)C2=CC=C(C=C2)C(C)C
Computational chemical data
  • Molecular Weight:373.467g/mol
  • Molecular Formula:C20H23NO4S
  • Compound Is Canonicalized:True
  • Exact Mass:373.135
  • Monoisotopic Mass:373.135
  • Complexity:590
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:80.8A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADQjB2AYyyYLABAqI AiTWSHDCAAAhChAIiJgIZMgIJCLgsZGEIAhgkABo6McQgMAOmAAAAAAAAAAwAAAAAAAAAAAAAAAA AA==
 
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