ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate

C26H25ClN2O6S — CID 122221098

IUPACethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccc(Cl)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C26H25ClN2O6S/c1-3-35-24(30)16-22-21-14-11-19(27)15-23(21)28(36(33,34)20-12-9-17(2)10-13-20)25(26(22)29(31)32)18-7-5-4-6-8-18/h4-15,22,25-26H,3,16H2,1-2H3/t22-,25-,26+/m1/s1
InChIKeyRNDXTOLRCFIOSO-RCXJIHSJSA-N
MW529.01 g/mol
LogP5.28
Rot. Bonds7

About ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate

ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate (PubChem CID 122221098) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
PubChem CID122221098
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Nameethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccc(Cl)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C26H25ClN2O6S/c1-3-35-24(30)16-22-21-14-11-19(27)15-23(21)28(36(33,34)20-12-9-17(2)10-13-20)25(26(22)29(31)32)18-7-5-4-6-8-18/h4-15,22,25-26H,3,16H2,1-2H3/t22-,25-,26+/m1/s1
InChIKeyRNDXTOLRCFIOSO-RCXJIHSJSA-N
XLogP5.28
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.28
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-[(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-[(2S,4R,5S)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-2-yl]acetate
CID 102195897
ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate
CID 134948613
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 122381123
ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973621
ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
CID 59485673
(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610123
(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
CID 155555913
(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 155533273
(3S,4R,6S)-6-(3-chlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155555266
(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 177386607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate is CCOC(=O)C[C@@H]1c2ccc(Cl)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate?
The InChIKey is RNDXTOLRCFIOSO-RCXJIHSJSA-N. The full InChI is InChI=1S/C26H25ClN2O6S/c1-3-35-24(30)16-22-21-14-11-19(27)15-23(21)28(36(33,34)20-12-9-17(2)10-13-20)25(26(22)29(31)32)18-7-5-4-6-8-18/h4-15,22,25-26H,3,16H2,1-2H3/t22-,25-,26+/m1/s1.
What are the key properties of ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate?
ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate has a molecular weight of 529.01 g/mol, XLogP of 5.28, 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)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate is sourced from PubChem (CID 122221098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).