tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate

C27H25BrFNO5S — CID 71507004

IUPACtert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C(=O)[C@@](Br)(C(=O)OC(C)(C)C)[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C27H25BrFNO5S/c1-17-12-14-20(15-13-17)36(33,34)30-22-11-6-5-10-21(22)24(31)27(28,25(32)35-26(2,3)4)23(30)18-8-7-9-19(29)16-18/h5-16,23H,1-4H3/t23-,27-/m1/s1
InChIKeyHLXYZINBVUTWME-YIXXDRMTSA-N
MW574.47 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate

tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate (PubChem CID 71507004) has the molecular formula C27H25BrFNO5S and a molecular weight of 574.47 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate
PubChem CID71507004
Molecular FormulaC27H25BrFNO5S
Molecular Weight574.47 g/mol
Exact Mass573.06
IUPAC Nametert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C(=O)[C@@](Br)(C(=O)OC(C)(C)C)[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C27H25BrFNO5S/c1-17-12-14-20(15-13-17)36(33,34)30-22-11-6-5-10-21(22)24(31)27(28,25(32)35-26(2,3)4)23(30)18-8-7-9-19(29)16-18/h5-16,23H,1-4H3/t23-,27-/m1/s1
InChIKeyHLXYZINBVUTWME-YIXXDRMTSA-N
XLogP5.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate
CID 102194220
tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate
CID 139092199
tert-butyl (6S,6aR)-6-(3-methylphenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
CID 154711426
tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102571023
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
CID 102502061
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate
CID 132851200
(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 132530298
4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587365
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate (CID 71507004) is tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate is Cc1ccc(S(=O)(=O)N2c3ccccc3C(=O)[C@@](Br)(C(=O)OC(C)(C)C)[C@H]2c2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate?
The InChIKey is HLXYZINBVUTWME-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H25BrFNO5S/c1-17-12-14-20(15-13-17)36(33,34)30-22-11-6-5-10-21(22)24(31)27(28,25(32)35-26(2,3)4)23(30)18-8-7-9-19(29)16-18/h5-16,23H,1-4H3/t23-,27-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate?
tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate has a molecular weight of 574.47 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate is sourced from PubChem (CID 71507004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).