methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate

C27H24N2O8S — CID 134954714

IUPACmethyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate
SMILESC=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc3c(c2)OCO3)[C@@]1(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C27H24N2O8S/c1-4-21-20-7-5-6-8-22(20)28(38(33,34)19-12-9-17(2)10-13-19)25(27(21,29(31)32)26(30)35-3)18-11-14-23-24(15-18)37-16-36-23/h4-15,21,25H,1,16H2,2-3H3/t21-,25-,27+/m1/s1
InChIKeyVHJLKIMQXWSJDJ-RMXYQJDTSA-N
MW536.56 g/mol
LogP4.13
Rot. Bonds6

About methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate

methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate (PubChem CID 134954714) has the molecular formula C27H24N2O8S and a molecular weight of 536.56 g/mol. Its IUPAC name is methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate
PubChem CID134954714
Molecular FormulaC27H24N2O8S
Molecular Weight536.56 g/mol
Exact Mass536.13
IUPAC Namemethyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate
SMILESC=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc3c(c2)OCO3)[C@@]1(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C27H24N2O8S/c1-4-21-20-7-5-6-8-22(20)28(38(33,34)19-12-9-17(2)10-13-19)25(27(21,29(31)32)26(30)35-3)18-11-14-23-24(15-18)37-16-36-23/h4-15,21,25H,1,16H2,2-3H3/t21-,25-,27+/m1/s1
InChIKeyVHJLKIMQXWSJDJ-RMXYQJDTSA-N
XLogP4.13
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate
CID 122368899
methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate
CID 102410652
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 155548596
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate
CID 134948613
(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709295
(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
methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate
CID 45276394
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
CID 134938835
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155567319

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate (CID 134954714) is methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate is C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc3c(c2)OCO3)[C@@]1(C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate?
The InChIKey is VHJLKIMQXWSJDJ-RMXYQJDTSA-N. The full InChI is InChI=1S/C27H24N2O8S/c1-4-21-20-7-5-6-8-22(20)28(38(33,34)19-12-9-17(2)10-13-19)25(27(21,29(31)32)26(30)35-3)18-11-14-23-24(15-18)37-16-36-23/h4-15,21,25H,1,16H2,2-3H3/t21-,25-,27+/m1/s1.
What are the key properties of methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate?
methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 134954714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).