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

C26H21N3O5S2 — CID 164624116

IUPAC5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CCN=C34)cc1
InChIInChI=1S/C26H21N3O5S2/c1-16-3-7-19(8-4-16)35(31,32)28-14-12-21-23-22-18(11-13-27-23)15-29(25(22)26(30)24(21)28)36(33,34)20-9-5-17(2)6-10-20/h3-10,12,14-15H,11,13H2,1-2H3
InChIKeyJCQKHUNZRWMSOI-UHFFFAOYSA-N
MW519.60 g/mol
LogP3.32
Rot. Bonds4

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

5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one (PubChem CID 164624116) has the molecular formula C26H21N3O5S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one.

Molecular Properties

Compound Name5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one
PubChem CID164624116
Molecular FormulaC26H21N3O5S2
Molecular Weight519.60 g/mol
Exact Mass519.09
IUPAC Name5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CCN=C34)cc1
InChIInChI=1S/C26H21N3O5S2/c1-16-3-7-19(8-4-16)35(31,32)28-14-12-21-23-22-18(11-13-27-23)15-29(25(22)26(30)24(21)28)36(33,34)20-9-5-17(2)6-10-20/h3-10,12,14-15H,11,13H2,1-2H3
InChIKeyJCQKHUNZRWMSOI-UHFFFAOYSA-N
XLogP3.32
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[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 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
The IUPAC name of 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one (CID 164624116) is 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[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 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
The canonical SMILES for 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one is Cc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CCN=C34)cc1.
What is the InChIKey of 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
The InChIKey is JCQKHUNZRWMSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S2/c1-16-3-7-19(8-4-16)35(31,32)28-14-12-21-23-22-18(11-13-27-23)15-29(25(22)26(30)24(21)28)36(33,34)20-9-5-17(2)6-10-20/h3-10,12,14-15H,11,13H2,1-2H3.
What are the key properties of 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one has a molecular weight of 519.60 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-bis-(4-methylphenyl)sulfonyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one is sourced from PubChem (CID 164624116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).