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

C24H28BrNO5S — CID 102194220

IUPACtert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate
SMILESCCC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C(=O)[C@@]1(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28BrNO5S/c1-6-9-20-24(25,22(28)31-23(3,4)5)21(27)18-10-7-8-11-19(18)26(20)32(29,30)17-14-12-16(2)13-15-17/h7-8,10-15,20H,6,9H2,1-5H3/t20-,24-/m1/s1
InChIKeyQQCYISBKCFREOK-HYBUGGRVSA-N
MW522.46 g/mol
LogP5.03
Rot. Bonds5

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

tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate (PubChem CID 102194220) has the molecular formula C24H28BrNO5S and a molecular weight of 522.46 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate
PubChem CID102194220
Molecular FormulaC24H28BrNO5S
Molecular Weight522.46 g/mol
Exact Mass521.09
IUPAC Nametert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate
SMILESCCC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C(=O)[C@@]1(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28BrNO5S/c1-6-9-20-24(25,22(28)31-23(3,4)5)21(27)18-10-7-8-11-19(18)26(20)32(29,30)17-14-12-16(2)13-15-17/h7-8,10-15,20H,6,9H2,1-5H3/t20-,24-/m1/s1
InChIKeyQQCYISBKCFREOK-HYBUGGRVSA-N
XLogP5.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 55.03
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'}

Analyze tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,3R)-3-bromo-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxo-2H-quinoline-3-carboxylate
CID 71507004
tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate
CID 139092199
tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
CID 102502061
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
CID 132552350
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
CID 11501904
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate
CID 139199800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate (CID 102194220) is tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate is CCC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C(=O)[C@@]1(Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate?
The InChIKey is QQCYISBKCFREOK-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H28BrNO5S/c1-6-9-20-24(25,22(28)31-23(3,4)5)21(27)18-10-7-8-11-19(18)26(20)32(29,30)17-14-12-16(2)13-15-17/h7-8,10-15,20H,6,9H2,1-5H3/t20-,24-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate?
tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate has a molecular weight of 522.46 g/mol, XLogP of 5.03, 5 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-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate is sourced from PubChem (CID 102194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).