tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate

C24H27NO6S — CID 90867808

IUPACtert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate
SMILESCOc1ccc(S(=O)(=O)N2C=CC(c3ccccc3)C(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C24H27NO6S/c1-24(2,3)31-22(26)16-21-20(17-8-6-5-7-9-17)14-15-25(23(21)27)32(28,29)19-12-10-18(30-4)11-13-19/h5-15,20-21H,16H2,1-4H3
InChIKeyJKTUGDZEUJUZIJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate

tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate (PubChem CID 90867808) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate
PubChem CID90867808
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Nametert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate
SMILESCOc1ccc(S(=O)(=O)N2C=CC(c3ccccc3)C(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C24H27NO6S/c1-24(2,3)31-22(26)16-21-20(17-8-6-5-7-9-17)14-15-25(23(21)27)32(28,29)19-12-10-18(30-4)11-13-19/h5-15,20-21H,16H2,1-4H3
InChIKeyJKTUGDZEUJUZIJ-UHFFFAOYSA-N
XLogP3.87
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid
CID 69418588
(3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one
CID 59445853
ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 69415553
argon;(3S,4S)-4-(4-methoxyphenyl)-2-oxo-3-phenacyl-3,4-dihydropyridine-1-sulfinate
CID 161267191
1-(4-methoxyphenyl)sulfonyl-3-phenyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 70032824
1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one
CID 134845785
tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
CID 102523416
ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287686
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4H-quinoline
CID 135020537
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
CID 54356307
tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate
CID 22069231
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate (CID 90867808) is tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate is COc1ccc(S(=O)(=O)N2C=CC(c3ccccc3)C(CC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate?
The InChIKey is JKTUGDZEUJUZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-24(2,3)31-22(26)16-21-20(17-8-6-5-7-9-17)14-15-25(23(21)27)32(28,29)19-12-10-18(30-4)11-13-19/h5-15,20-21H,16H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate?
tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate has a molecular weight of 457.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 90867808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).