dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate

C23H25NO7S — CID 162403673

IUPACdimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C23H25NO7S/c1-15-9-11-18(12-10-15)32(28,29)24-14-17-7-5-6-8-19(17)23(21(26)30-3,22(27)31-4)16(2)13-20(24)25/h5-12,16H,13-14H2,1-4H3/t16-/m1/s1
InChIKeyGYMBLIGHBJKBLH-MRXNPFEDSA-N
MW459.52 g/mol
LogP2.34
Rot. Bonds4

About dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate

dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate (PubChem CID 162403673) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate
PubChem CID162403673
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Namedimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C23H25NO7S/c1-15-9-11-18(12-10-15)32(28,29)24-14-17-7-5-6-8-19(17)23(21(26)30-3,22(27)31-4)16(2)13-20(24)25/h5-12,16H,13-14H2,1-4H3/t16-/m1/s1
InChIKeyGYMBLIGHBJKBLH-MRXNPFEDSA-N
XLogP2.34
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate?
The IUPAC name of dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate (CID 162403673) is dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate?
The canonical SMILES for dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)c2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]1C.
What is the InChIKey of dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate?
The InChIKey is GYMBLIGHBJKBLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-15-9-11-18(12-10-15)32(28,29)24-14-17-7-5-6-8-19(17)23(21(26)30-3,22(27)31-4)16(2)13-20(24)25/h5-12,16H,13-14H2,1-4H3/t16-/m1/s1.
What are the key properties of dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate?
dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate has a molecular weight of 459.52 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R)-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazocine-6,6-dicarboxylate is sourced from PubChem (CID 162403673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).