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162169-82-6 | Benzenesulfonamide, 4-cyano-N-[3-[cyclopropyl[4-hydroxy-2-oxo-6-[1-(phenylmethyl)propyl]-2H-pyran-3-yl]methyl]phenyl]-
CAS No: 162169-82-6 Catalog No: AG001SU7 MDL No:
Product Description
Catalog Number:
AG001SU7
Chemical Name:
Benzenesulfonamide, 4-cyano-N-[3-[cyclopropyl[4-hydroxy-2-oxo-6-[1-(phenylmethyl)propyl]-2H-pyran-3-yl]methyl]phenyl]-
CAS Number:
162169-82-6
Molecular Formula:
C32H30N2O5S
Molecular Weight:
554.6560
IUPAC Name:
4-cyano-N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide
InChI:
InChI=1S/C32H30N2O5S/c1-2-23(17-21-7-4-3-5-8-21)29-19-28(35)31(32(36)39-29)30(24-13-14-24)25-9-6-10-26(18-25)34-40(37,38)27-15-11-22(20-33)12-16-27/h3-12,15-16,18-19,23-24,30,34-35H,2,13-14,17H2,1H3
InChI Key:
OCXOYYFOGHBUKE-UHFFFAOYSA-N
SMILES:
CCC(c1cc(O)c(c(=O)o1)C(c1cccc(c1)NS(=O)(=O)c1ccc(cc1)C#N)C1CC1)Cc1ccccc1
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
554.188g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
554.661g/mol
Monoisotopic Mass:
554.188g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
Literature
| Title | Journal |
|---|---|
| Structure-based design of novel HIV protease inhibitors: sulfonamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent non-peptidic inhibitors. | Journal of medicinal chemistry 19960607 |
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