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

C19H15N3O3S — CID 164626369

IUPAC5-(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)c2[nH]cc4c2C3=NCC4)cc1
InChIInChI=1S/C19H15N3O3S/c1-11-2-4-13(5-3-11)26(24,25)22-9-7-14-16-15-12(6-8-20-16)10-21-17(15)19(23)18(14)22/h2-5,7,9-10,21H,6,8H2,1H3
InChIKeyCOGSUFJGHIVOCQ-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.30
Rot. Bonds2

About 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

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 (PubChem CID 164626369) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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 CID164626369
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name5-(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)c2[nH]cc4c2C3=NCC4)cc1
InChIInChI=1S/C19H15N3O3S/c1-11-2-4-13(5-3-11)26(24,25)22-9-7-14-16-15-12(6-8-20-16)10-21-17(15)19(23)18(14)22/h2-5,7,9-10,21H,6,8H2,1H3
InChIKeyCOGSUFJGHIVOCQ-UHFFFAOYSA-N
XLogP2.30
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2[nH]cc4c2C3=NCC4)cc1.
What is the InChIKey of 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?
The InChIKey is COGSUFJGHIVOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-11-2-4-13(5-3-11)26(24,25)22-9-7-14-16-15-12(6-8-20-16)10-21-17(15)19(23)18(14)22/h2-5,7,9-10,21H,6,8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 365.41 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164626369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).