5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C24H20N4O4S — CID 665803

IUPAC5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIInChI=1S/C24H20N4O4S/c1-15-8-9-18(12-16(15)2)33(30,31)20-13-19-23(26-21-7-3-4-10-27(21)24(19)29)28(22(20)25)14-17-6-5-11-32-17/h3-13,25H,14H2,1-2H3/b25-22+
InChIKeyCBPDUQRVRQXSMB-YYDJUVGSSA-N
MW460.52 g/mol
LogP3.22
Rot. Bonds4

About 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 665803) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID665803
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIInChI=1S/C24H20N4O4S/c1-15-8-9-18(12-16(15)2)33(30,31)20-13-19-23(26-21-7-3-4-10-27(21)24(19)29)28(22(20)25)14-17-6-5-11-32-17/h3-13,25H,14H2,1-2H3/b25-22+
InChIKeyCBPDUQRVRQXSMB-YYDJUVGSSA-N
XLogP3.22
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 665803) is 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1\c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1.
What is the InChIKey of 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is CBPDUQRVRQXSMB-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-15-8-9-18(12-16(15)2)33(30,31)20-13-19-23(26-21-7-3-4-10-27(21)24(19)29)28(22(20)25)14-17-6-5-11-32-17/h3-13,25H,14H2,1-2H3/b25-22+.
What are the key properties of 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 460.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 665803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).