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

C19H16N4O3S — CID 11581698

IUPAC5-methyl-9-(4-methylphenyl)sulfonyl-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)c2c(cnn2C)C4=NCC3)cc1
InChIInChI=1S/C19H16N4O3S/c1-11-3-5-13(6-4-11)27(25,26)23-10-12-7-8-20-16-14-9-21-22(2)17(14)19(24)18(23)15(12)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyCKOLBFNMYHDOKL-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.70
Rot. Bonds2

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

5-methyl-9-(4-methylphenyl)sulfonyl-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 11581698) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-methyl-9-(4-methylphenyl)sulfonyl-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 Name5-methyl-9-(4-methylphenyl)sulfonyl-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 CID11581698
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name5-methyl-9-(4-methylphenyl)sulfonyl-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)c2c(cnn2C)C4=NCC3)cc1
InChIInChI=1S/C19H16N4O3S/c1-11-3-5-13(6-4-11)27(25,26)23-10-12-7-8-20-16-14-9-21-22(2)17(14)19(24)18(23)15(12)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyCKOLBFNMYHDOKL-UHFFFAOYSA-N
XLogP1.70
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methyl-9-(4-methylphenyl)sulfonyl-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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Related Compounds

3-Methyl-9-(4-methylphenyl)sulfonyl-3,4,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),4,8(15),10-pentaen-7-one
CID 11632324
US11414384, Example 101 Isomer 1
CID 139422800
US11414384, Example 101 Isomer 2
CID 156114838
9-(4-Methylphenyl)sulfonyl-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 11501494
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
9-(4-Methylphenyl)sulfonyl-3,4,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),4,8(15),10-pentaen-7-one
CID 11530712
9-(4-Methylphenyl)sulfonyl-5-phenyl-3,4,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),4,8(15),10-pentaen-7-one
CID 11633608
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
5-(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 164626369
1-[5-[4-Fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one
CID 58505830
1-[5-[5-Fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one
CID 58505879
1-[5-[6-Fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one
CID 58505902

Frequently Asked Questions

What is the IUPAC name of 5-methyl-9-(4-methylphenyl)sulfonyl-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 5-methyl-9-(4-methylphenyl)sulfonyl-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 11581698) is 5-methyl-9-(4-methylphenyl)sulfonyl-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 5-methyl-9-(4-methylphenyl)sulfonyl-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 5-methyl-9-(4-methylphenyl)sulfonyl-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)c2c(cnn2C)C4=NCC3)cc1.
What is the InChIKey of 5-methyl-9-(4-methylphenyl)sulfonyl-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 CKOLBFNMYHDOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-11-3-5-13(6-4-11)27(25,26)23-10-12-7-8-20-16-14-9-21-22(2)17(14)19(24)18(23)15(12)16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 5-methyl-9-(4-methylphenyl)sulfonyl-4,5,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-one?
5-methyl-9-(4-methylphenyl)sulfonyl-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 380.43 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-9-(4-methylphenyl)sulfonyl-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 11581698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).