ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate

C28H30N2O8S — CID 134841392

IUPACethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC)c(OC)c2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C28H30N2O8S/c1-5-38-26(31)17-22-21-8-6-7-9-23(21)29(39(34,35)20-13-10-18(2)11-14-20)27(28(22)30(32)33)19-12-15-24(36-3)25(16-19)37-4/h6-16,22,27-28H,5,17H2,1-4H3/t22-,27-,28+/m1/s1
InChIKeyARXOYFFIGYDTNG-OFEZKSIWSA-N
MW554.62 g/mol
LogP4.64
Rot. Bonds9

About ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate

ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate (PubChem CID 134841392) has the molecular formula C28H30N2O8S and a molecular weight of 554.62 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate
PubChem CID134841392
Molecular FormulaC28H30N2O8S
Molecular Weight554.62 g/mol
Exact Mass554.17
IUPAC Nameethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC)c(OC)c2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C28H30N2O8S/c1-5-38-26(31)17-22-21-8-6-7-9-23(21)29(39(34,35)20-13-10-18(2)11-14-20)27(28(22)30(32)33)19-12-15-24(36-3)25(16-19)37-4/h6-16,22,27-28H,5,17H2,1-4H3/t22-,27-,28+/m1/s1
InChIKeyARXOYFFIGYDTNG-OFEZKSIWSA-N
XLogP4.64
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 122221098
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate
CID 134948613
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl 2-[(3S,4S,5S)-5-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]acetate
CID 139180663
ethyl 2-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate
CID 102195897
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916667
5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
CID 43886427
methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate
CID 10723171
1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-3-ol
CID 19009089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate is CCOC(=O)C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC)c(OC)c2)[C@H]1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate?
The InChIKey is ARXOYFFIGYDTNG-OFEZKSIWSA-N. The full InChI is InChI=1S/C28H30N2O8S/c1-5-38-26(31)17-22-21-8-6-7-9-23(21)29(39(34,35)20-13-10-18(2)11-14-20)27(28(22)30(32)33)19-12-15-24(36-3)25(16-19)37-4/h6-16,22,27-28H,5,17H2,1-4H3/t22-,27-,28+/m1/s1.
What are the key properties of ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate?
ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate has a molecular weight of 554.62 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-nitro-3,4-dihydro-2H-quinolin-4-yl]acetate is sourced from PubChem (CID 134841392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).