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127279-06-5 | 4H-Pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 6-(2-chlorophenyl)-9-(hexadecylsulfonyl)-7,8,9,10-tetrahydro-1-methyl-
CAS No: 127279-06-5 Catalog No: AG000WW1 MDL No:
Product Description
Catalog Number:
AG000WW1
Chemical Name:
4H-Pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 6-(2-chlorophenyl)-9-(hexadecylsulfonyl)-7,8,9,10-tetrahydro-1-methyl-
CAS Number:
127279-06-5
Molecular Formula:
C34H48ClN5O2S2
Molecular Weight:
658.3602
IUPAC Name:
9-(2-chlorophenyl)-14-hexadecylsulfonyl-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene
InChI:
InChI=1S/C34H48ClN5O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-44(41,42)39-22-21-28-30(25-39)43-34-32(28)33(27-19-16-17-20-29(27)35)36-24-31-38-37-26(2)40(31)34/h16-17,19-20H,3-15,18,21-25H2,1-2H3
InChI Key:
XYNVFDKKFDLTPP-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCS(=O)(=O)N1CCc2c(C1)sc1c2C(=NCc2n1c(C)nn2)c1ccccc1Cl
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
657.294g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
658.361g/mol
Monoisotopic Mass:
657.294g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.1
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