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263842-74-6 | 2-Thiophenesulfonamide, N-[4-[[5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl]-
CAS No: 263842-74-6 Catalog No: AG002SYR MDL No:
Product Description
Catalog Number:
AG002SYR
Chemical Name:
2-Thiophenesulfonamide, N-[4-[[5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl]-
CAS Number:
263842-74-6
Molecular Formula:
C31H37NO5S3
Molecular Weight:
599.8242
IUPAC Name:
N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide
InChI:
InChI=1S/C31H37NO5S3/c1-20(2)31(15-14-22-11-8-7-9-12-22)19-25(33)28(29(34)37-31)39-26-17-21(3)24(18-23(26)30(4,5)6)32-40(35,36)27-13-10-16-38-27/h7-13,16-18,20,32-33H,14-15,19H2,1-6H3
InChI Key:
IXBODQQWUIBQPX-UHFFFAOYSA-N
SMILES:
OC1=C(Sc2cc(C)c(cc2C(C)(C)C)NS(=O)(=O)c2cccs2)C(=O)OC(C1)(CCc1ccccc1)C(C)C
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
599.183g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
599.819g/mol
Monoisotopic Mass:
599.183g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.4
Literature
| Title | Journal |
|---|---|
| 5,6-Dihydropyran-2-ones possessing various sulfonyl functionalities: potent nonpeptidic inhibitors of HIV protease. | Journal of medicinal chemistry 20000309 |
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