dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C18H19NO6S — CID 10785813

IUPACdimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO6S/c1-11-5-7-12(8-6-11)26(22,23)19-13-9-10-18(19,2)15(17(21)25-4)14(13)16(20)24-3/h5-10,13H,1-4H3/t13-,18+/m1/s1
InChIKeyLVTZQDZBNABQRX-ACJLOTCBSA-N
MW377.42 g/mol
LogP1.34
Rot. Bonds4

About dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 10785813) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID10785813
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namedimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO6S/c1-11-5-7-12(8-6-11)26(22,23)19-13-9-10-18(19,2)15(17(21)25-4)14(13)16(20)24-3/h5-10,13H,1-4H3/t13-,18+/m1/s1
InChIKeyLVTZQDZBNABQRX-ACJLOTCBSA-N
XLogP1.34
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
methyl 2-(4-methylphenyl)sulfonylpyrazole-3-carboxylate
CID 15932793
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
dimethyl 5,5-dimethyl-2-(4-methylphenyl)-2H-furan-3,4-dicarboxylate
CID 177414225
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 10785813) is dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is LVTZQDZBNABQRX-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-11-5-7-12(8-6-11)26(22,23)19-13-9-10-18(19,2)15(17(21)25-4)14(13)16(20)24-3/h5-10,13H,1-4H3/t13-,18+/m1/s1.
What are the key properties of dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 377.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 10785813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).