9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one

C24H18N4O3S — CID 11517861

IUPAC9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one
SMILESCc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2[nH]nc(-c5ccccc5)c2C4=NCC3)cc1
InChIInChI=1S/C24H18N4O3S/c1-14-7-9-17(10-8-14)32(30,31)28-13-16-11-12-25-21-18(16)23(28)24(29)22-19(21)20(26-27-22)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,26,27)
InChIKeyWVXXRXIFFGAKDA-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.36
Rot. Bonds3

About 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one

9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one (PubChem CID 11517861) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one
PubChem CID11517861
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one
SMILESCc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2[nH]nc(-c5ccccc5)c2C4=NCC3)cc1
InChIInChI=1S/C24H18N4O3S/c1-14-7-9-17(10-8-14)32(30,31)28-13-16-11-12-25-21-18(16)23(28)24(29)22-19(21)20(26-27-22)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,26,27)
InChIKeyWVXXRXIFFGAKDA-UHFFFAOYSA-N
XLogP3.36
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
The IUPAC name of 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one (CID 11517861) is 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
The canonical SMILES for 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one is Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2[nH]nc(-c5ccccc5)c2C4=NCC3)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
The InChIKey is WVXXRXIFFGAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-14-7-9-17(10-8-14)32(30,31)28-13-16-11-12-25-21-18(16)23(28)24(29)22-19(21)20(26-27-22)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,26,27).
What are the key properties of 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one has a molecular weight of 442.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-3-phenyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one is sourced from PubChem (CID 11517861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).