5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C21H20N4O3S — CID 1083260

IUPAC5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C21H20N4O3S/c1-3-11-24-18(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(24)23-19-14(2)8-7-12-25(19)21(16)26/h4-10,12-13,22H,3,11H2,1-2H3/b22-18-
InChIKeyROYMDZAZNICIIX-PYCFMQQDSA-N
MW408.48 g/mol
LogP2.68
Rot. Bonds4

About 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1083260) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1083260
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C21H20N4O3S/c1-3-11-24-18(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(24)23-19-14(2)8-7-12-25(19)21(16)26/h4-10,12-13,22H,3,11H2,1-2H3/b22-18-
InChIKeyROYMDZAZNICIIX-PYCFMQQDSA-N
XLogP2.68
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1083260) is 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-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-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCC.
What is the InChIKey of 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is ROYMDZAZNICIIX-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-11-24-18(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(24)23-19-14(2)8-7-12-25(19)21(16)26/h4-10,12-13,22H,3,11H2,1-2H3/b22-18-.
What are the key properties of 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 408.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 1083260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).