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

C23H24N4O3S — CID 3749710

IUPAC5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-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)c3nc2n1CCCCC
InChIInChI=1S/C23H24N4O3S/c1-3-4-8-13-26-20(24)19(31(29,30)17-11-6-5-7-12-17)15-18-22(26)25-21-16(2)10-9-14-27(21)23(18)28/h5-7,9-12,14-15,24H,3-4,8,13H2,1-2H3/b24-20-
InChIKeyPYHLSPAFPBPMKW-GFMRDNFCSA-N
MW436.54 g/mol
LogP3.46
Rot. Bonds6

About 5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3749710) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3749710
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-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)c3nc2n1CCCCC
InChIInChI=1S/C23H24N4O3S/c1-3-4-8-13-26-20(24)19(31(29,30)17-11-6-5-7-12-17)15-18-22(26)25-21-16(2)10-9-14-27(21)23(18)28/h5-7,9-12,14-15,24H,3-4,8,13H2,1-2H3/b24-20-
InChIKeyPYHLSPAFPBPMKW-GFMRDNFCSA-N
XLogP3.46
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3749710) is 5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-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-pentyl-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-pentyl-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)c3nc2n1CCCCC.
What is the InChIKey of 5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is PYHLSPAFPBPMKW-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-3-4-8-13-26-20(24)19(31(29,30)17-11-6-5-7-12-17)15-18-22(26)25-21-16(2)10-9-14-27(21)23(18)28/h5-7,9-12,14-15,24H,3-4,8,13H2,1-2H3/b24-20-.
What are the key properties of 5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 436.54 g/mol, XLogP of 3.46, 6 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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3749710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).