dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate

C20H23NO6S — CID 11246735

IUPACdimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2=CC1
InChIInChI=1S/C20H23NO6S/c1-13-6-8-14(9-7-13)28(24,25)21-12-4-5-15-17(21)11-10-16(19(22)26-2)18(15)20(23)27-3/h6-9,11,15H,4-5,10,12H2,1-3H3
InChIKeyPHNICCKSBNJIKF-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.33
Rot. Bonds4

About dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate

dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate (PubChem CID 11246735) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate
PubChem CID11246735
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namedimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2=CC1
InChIInChI=1S/C20H23NO6S/c1-13-6-8-14(9-7-13)28(24,25)21-12-4-5-15-17(21)11-10-16(19(22)26-2)18(15)20(23)27-3/h6-9,11,15H,4-5,10,12H2,1-3H3
InChIKeyPHNICCKSBNJIKF-UHFFFAOYSA-N
XLogP2.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
CID 102483049
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 101154349
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 38238190
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588
methyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydroindole-4-carboxylate
CID 11069487
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate (CID 11246735) is dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2=CC1.
What is the InChIKey of dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate?
The InChIKey is PHNICCKSBNJIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-13-6-8-14(9-7-13)28(24,25)21-12-4-5-15-17(21)11-10-16(19(22)26-2)18(15)20(23)27-3/h6-9,11,15H,4-5,10,12H2,1-3H3.
What are the key properties of dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate?
dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate has a molecular weight of 405.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate is sourced from PubChem (CID 11246735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).