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80396-84-5 | 3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-N-[4-[[1-[2-[4-(HEXADECYLOXY)PHENYL]-4-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL]ETHYL]SULFONYL]PHENYL]-4-METHOXYBENZENESULFONAMIDE
CAS No: 80396-84-5 Catalog No: AG005B69 MDL No:
Product Description
Catalog Number:
AG005B69
Chemical Name:
3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-N-[4-[[1-[2-[4-(HEXADECYLOXY)PHENYL]-4-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL]ETHYL]SULFONYL]PHENYL]-4-METHOXYBENZENESULFONAMIDE
CAS Number:
80396-84-5
Molecular Formula:
C54H65N5O9S2
Molecular Weight:
992.2520
IUPAC Name:
N-[4-[1-[2-(4-hexadecoxyphenyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]ethylsulfonyl]phenyl]-4-methoxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonamide
InChI:
InChI=1S/C54H65N5O9S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-68-44-29-25-41(26-30-44)51-50(48(60)36-38(2)53(51)61)40(4)69(63,64)45-31-27-42(28-32-45)58-70(65,66)46-33-34-49(67-5)47(37-46)55-56-52-39(3)57-59(54(52)62)43-23-20-19-21-24-43/h19-21,23-34,36-37,40,52,58H,6-18,22,35H2,1-5H3
InChI Key:
ODKNTYSGNFUPOI-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCOc1ccc(cc1)C1=C(C(=O)C=C(C1=O)C)C(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N=NC1C(=NN(C1=O)c1ccccc1)C)OC)C
EC Number:
279-454-9
Properties
Complexity:
2070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
991.422g/mol
Formal Charge:
0
Heavy Atom Count:
70
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
992.26g/mol
Monoisotopic Mass:
991.422g/mol
Rotatable Bond Count:
27
Topological Polar Surface Area:
207A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
12.8
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