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866018-67-9 | (2E)-2-(4-methylbenzenesulfonyl)-3-[1-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-6-yl]prop-2-enenitrile
CAS No: 866018-67-9 Catalog No: AG00IPEU MDL No:MFCD03848535
Product Description
Catalog Number:
AG00IPEU
Chemical Name:
(2E)-2-(4-methylbenzenesulfonyl)-3-[1-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-6-yl]prop-2-enenitrile
CAS Number:
866018-67-9
Molecular Formula:
C23H26N2O2S
Molecular Weight:
394.5297
MDL Number:
MFCD03848535
IUPAC Name:
(E)-2-(4-methylphenyl)sulfonyl-3-[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enenitrile
InChI:
InChI=1S/C23H26N2O2S/c1-17(2)16-25-12-4-5-20-13-19(8-11-23(20)25)14-22(15-24)28(26,27)21-9-6-18(3)7-10-21/h6-11,13-14,17H,4-5,12,16H2,1-3H3/b22-14+
InChI Key:
ATXDMJCCRIGFQR-HYARGMPZSA-N
SMILES:
N#C/C(=C\c1ccc2c(c1)CCCN2CC(C)C)/S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
705
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
394.171g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.533g/mol
Monoisotopic Mass:
394.171g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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