(5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate

C23H16N2O4S2 — CID 87890527

IUPAC(5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate
SMILESCSc1ccc2c3c(c(OS(=O)(=O)c4ccc(C)cc4)nc2c1)C(=O)c1cnccc1-3
InChIInChI=1S/C23H16N2O4S2/c1-13-3-6-15(7-4-13)31(27,28)29-23-21-20(16-9-10-24-12-18(16)22(21)26)17-8-5-14(30-2)11-19(17)25-23/h3-12H,1-2H3
InChIKeyLWXCDXLOWLWJEC-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.64
Rot. Bonds4

About (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate

(5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate (PubChem CID 87890527) has the molecular formula C23H16N2O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate
PubChem CID87890527
Molecular FormulaC23H16N2O4S2
Molecular Weight448.53 g/mol
Exact Mass448.06
IUPAC Name(5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate
SMILESCSc1ccc2c3c(c(OS(=O)(=O)c4ccc(C)cc4)nc2c1)C(=O)c1cnccc1-3
InChIInChI=1S/C23H16N2O4S2/c1-13-3-6-15(7-4-13)31(27,28)29-23-21-20(16-9-10-24-12-18(16)22(21)26)17-8-5-14(30-2)11-19(17)25-23/h3-12H,1-2H3
InChIKeyLWXCDXLOWLWJEC-UHFFFAOYSA-N
XLogP4.64
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate (CID 87890527) is (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate is CSc1ccc2c3c(c(OS(=O)(=O)c4ccc(C)cc4)nc2c1)C(=O)c1cnccc1-3.
What is the InChIKey of (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate?
The InChIKey is LWXCDXLOWLWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S2/c1-13-3-6-15(7-4-13)31(27,28)29-23-21-20(16-9-10-24-12-18(16)22(21)26)17-8-5-14(30-2)11-19(17)25-23/h3-12H,1-2H3.
What are the key properties of (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate?
(5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate has a molecular weight of 448.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanyl-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87890527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).