ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate

C26H37NO7S — CID 162403674

IUPACditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate
SMILESC/C=C/C1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)CCC1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H37NO7S/c1-9-10-19-17-21(28)27(35(31,32)20-13-11-18(2)12-14-20)16-15-26(19,22(29)33-24(3,4)5)23(30)34-25(6,7)8/h9-14,19H,15-17H2,1-8H3/b10-9+
InChIKeyZRNWFZOOWSGKHO-MDZDMXLPSA-N
MW507.65 g/mol
LogP4.17
Rot. Bonds5

About ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate

ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate (PubChem CID 162403674) has the molecular formula C26H37NO7S and a molecular weight of 507.65 g/mol. Its IUPAC name is ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate
PubChem CID162403674
Molecular FormulaC26H37NO7S
Molecular Weight507.65 g/mol
Exact Mass507.23
IUPAC Nameditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate
SMILESC/C=C/C1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)CCC1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H37NO7S/c1-9-10-19-17-21(28)27(35(31,32)20-13-11-18(2)12-14-20)16-15-26(19,22(29)33-24(3,4)5)23(30)34-25(6,7)8/h9-14,19H,15-17H2,1-8H3/b10-9+
InChIKeyZRNWFZOOWSGKHO-MDZDMXLPSA-N
XLogP4.17
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate?
The IUPAC name of ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate (CID 162403674) is ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate?
The canonical SMILES for ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate is C/C=C/C1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)CCC1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate?
The InChIKey is ZRNWFZOOWSGKHO-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H37NO7S/c1-9-10-19-17-21(28)27(35(31,32)20-13-11-18(2)12-14-20)16-15-26(19,22(29)33-24(3,4)5)23(30)34-25(6,7)8/h9-14,19H,15-17H2,1-8H3/b10-9+.
What are the key properties of ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate?
ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate has a molecular weight of 507.65 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-(4-methylphenyl)sulfonyl-7-oxo-5-[(E)-prop-1-enyl]azepane-4,4-dicarboxylate is sourced from PubChem (CID 162403674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).