(7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate

C28H27NO4S — CID 2727694

IUPAC(7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate
SMILESCc1cc2c3c(c1)c(OS(=O)(=O)c1ccc(C(C)C)cc1)c(-c1ccccc1)c(=O)n3CCC2
InChIInChI=1S/C28H27NO4S/c1-18(2)20-11-13-23(14-12-20)34(31,32)33-27-24-17-19(3)16-22-10-7-15-29(26(22)24)28(30)25(27)21-8-5-4-6-9-21/h4-6,8-9,11-14,16-18H,7,10,15H2,1-3H3
InChIKeyGSCDBFQCXYYHBX-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.81
Rot. Bonds5

About (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate

(7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate (PubChem CID 2727694) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate
PubChem CID2727694
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name(7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate
SMILESCc1cc2c3c(c1)c(OS(=O)(=O)c1ccc(C(C)C)cc1)c(-c1ccccc1)c(=O)n3CCC2
InChIInChI=1S/C28H27NO4S/c1-18(2)20-11-13-23(14-12-20)34(31,32)33-27-24-17-19(3)16-22-10-7-15-29(26(22)24)28(30)25(27)21-8-5-4-6-9-21/h4-6,8-9,11-14,16-18H,7,10,15H2,1-3H3
InChIKeyGSCDBFQCXYYHBX-UHFFFAOYSA-N
XLogP5.81
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate with MolForge

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Related Compounds

2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752
(7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate
CID 57391117
(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786027
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
CID 168729041
benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
CID 12051610
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
CID 18725186

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate?
The IUPAC name of (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate (CID 2727694) is (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate?
The canonical SMILES for (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate is Cc1cc2c3c(c1)c(OS(=O)(=O)c1ccc(C(C)C)cc1)c(-c1ccccc1)c(=O)n3CCC2.
What is the InChIKey of (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate?
The InChIKey is GSCDBFQCXYYHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-18(2)20-11-13-23(14-12-20)34(31,32)33-27-24-17-19(3)16-22-10-7-15-29(26(22)24)28(30)25(27)21-8-5-4-6-9-21/h4-6,8-9,11-14,16-18H,7,10,15H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate?
(7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate has a molecular weight of 473.59 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 2727694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).