tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate

C27H28FNO5S — CID 139092199

IUPACtert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](O)[C@@](F)(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C27H28FNO5S/c1-18-14-16-20(17-15-18)35(32,33)29-22-13-9-8-12-21(22)24(30)27(28,25(31)34-26(2,3)4)23(29)19-10-6-5-7-11-19/h5-17,23-24,30H,1-4H3/t23-,24-,27-/m1/s1
InChIKeyCSPDEHVWHYDMLR-FKCDAAJZSA-N
MW497.59 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate

tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate (PubChem CID 139092199) has the molecular formula C27H28FNO5S and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate
PubChem CID139092199
Molecular FormulaC27H28FNO5S
Molecular Weight497.59 g/mol
Exact Mass497.17
IUPAC Nametert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](O)[C@@](F)(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C27H28FNO5S/c1-18-14-16-20(17-15-18)35(32,33)29-22-13-9-8-12-21(22)24(30)27(28,25(31)34-26(2,3)4)23(29)19-10-6-5-7-11-19/h5-17,23-24,30H,1-4H3/t23-,24-,27-/m1/s1
InChIKeyCSPDEHVWHYDMLR-FKCDAAJZSA-N
XLogP5.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate (CID 139092199) is tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](O)[C@@](F)(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate?
The InChIKey is CSPDEHVWHYDMLR-FKCDAAJZSA-N. The full InChI is InChI=1S/C27H28FNO5S/c1-18-14-16-20(17-15-18)35(32,33)29-22-13-9-8-12-21(22)24(30)27(28,25(31)34-26(2,3)4)23(29)19-10-6-5-7-11-19/h5-17,23-24,30H,1-4H3/t23-,24-,27-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate?
tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 139092199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).