ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate

C27H28N2O6S — CID 134948613

IUPACethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C27H28N2O6S/c1-4-35-25(30)18-23-22-12-8-9-13-24(22)28(36(33,34)21-16-14-19(2)15-17-21)26(27(23,3)29(31)32)20-10-6-5-7-11-20/h5-17,23,26H,4,18H2,1-3H3/t23-,26-,27+/m1/s1
InChIKeyYXJGSGQIILGECK-MVNQZMKCSA-N
MW508.60 g/mol
LogP5.02
Rot. Bonds7

About ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate

ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate (PubChem CID 134948613) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate
PubChem CID134948613
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Nameethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C27H28N2O6S/c1-4-35-25(30)18-23-22-12-8-9-13-24(22)28(36(33,34)21-16-14-19(2)15-17-21)26(27(23,3)29(31)32)20-10-6-5-7-11-20/h5-17,23,26H,4,18H2,1-3H3/t23-,26-,27+/m1/s1
InChIKeyYXJGSGQIILGECK-MVNQZMKCSA-N
XLogP5.02
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 134841392
ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 122221098
ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate
CID 139050695
tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate
CID 139092199
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 122381123
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate (CID 134948613) is ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate is CCOC(=O)C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate?
The InChIKey is YXJGSGQIILGECK-MVNQZMKCSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-4-35-25(30)18-23-22-12-8-9-13-24(22)28(36(33,34)21-16-14-19(2)15-17-21)26(27(23,3)29(31)32)20-10-6-5-7-11-20/h5-17,23,26H,4,18H2,1-3H3/t23-,26-,27+/m1/s1.
What are the key properties of ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate?
ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate has a molecular weight of 508.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate is sourced from PubChem (CID 134948613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).