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173140-87-9 | Benzenesulfonamide, 4-cyano-N-[3-[(S)-cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)methyl]phenyl]-
CAS No: 173140-87-9 Catalog No: AG001YO1 MDL No:
Product Description
Catalog Number:
AG001YO1
Chemical Name:
Benzenesulfonamide, 4-cyano-N-[3-[(S)-cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)methyl]phenyl]-
CAS Number:
173140-87-9
Molecular Formula:
C28H28N2O5S
Molecular Weight:
504.5973
IUPAC Name:
4-cyano-N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
InChI:
InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
InChI Key:
VCYQENLVFRTJIC-VWLOTQADSA-N
SMILES:
N#Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)[C@@H](c1c(=O)oc2c(c1O)CCCCCC2)C1CC1
UNII:
NZ85DS1SMJ
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
504.172g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
504.601g/mol
Monoisotopic Mass:
504.172g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
Literature
| Title | Journal |
|---|---|
| Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones. | Journal of medicinal chemistry 19970328 |
| Structure-based design of sulfonamide-substituted non-peptidic HIV protease inhibitors. | Journal of medicinal chemistry 19951222 |
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