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

C18H14N4O3S — CID 11530712

IUPAC9-(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
SMILESCc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2cn[nH]c2C4=NCC3)cc1
InChIInChI=1S/C18H14N4O3S/c1-10-2-4-12(5-3-10)26(24,25)22-9-11-6-7-19-16-14(11)17(22)18(23)13-8-20-21-15(13)16/h2-5,8-9H,6-7H2,1H3,(H,20,21)
InChIKeyXSXJGEKFMAQXFO-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.69
Rot. Bonds2

About 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

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 (PubChem CID 11530712) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID11530712
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name9-(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
SMILESCc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2cn[nH]c2C4=NCC3)cc1
InChIInChI=1S/C18H14N4O3S/c1-10-2-4-12(5-3-10)26(24,25)22-9-11-6-7-19-16-14(11)17(22)18(23)13-8-20-21-15(13)16/h2-5,8-9H,6-7H2,1H3,(H,20,21)
InChIKeyXSXJGEKFMAQXFO-UHFFFAOYSA-N
XLogP1.69
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.69
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-3,4,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),4,8(15),10-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-3,4,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),4,8(15),10-pentaen-7-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2cn[nH]c2C4=NCC3)cc1.
What is the InChIKey of 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?
The InChIKey is XSXJGEKFMAQXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-10-2-4-12(5-3-10)26(24,25)22-9-11-6-7-19-16-14(11)17(22)18(23)13-8-20-21-15(13)16/h2-5,8-9H,6-7H2,1H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 366.40 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-3,4,9,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),4,8(15),10-pentaen-7-one is sourced from PubChem (CID 11530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).