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

C25H20N4O3S — CID 1033184

IUPAC5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-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)c3nc2n1Cc1ccccc1
InChIInChI=1S/C25H20N4O3S/c1-17-9-8-14-28-23(17)27-24-20(25(28)30)15-21(33(31,32)19-12-6-3-7-13-19)22(26)29(24)16-18-10-4-2-5-11-18/h2-15,26H,16H2,1H3/b26-22+
InChIKeyKHMISPNDKUSAMZ-XTCLZLMSSA-N
MW456.53 g/mol
LogP3.32
Rot. Bonds4

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

5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1033184) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1033184
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-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)c3nc2n1Cc1ccccc1
InChIInChI=1S/C25H20N4O3S/c1-17-9-8-14-28-23(17)27-24-20(25(28)30)15-21(33(31,32)19-12-6-3-7-13-19)22(26)29(24)16-18-10-4-2-5-11-18/h2-15,26H,16H2,1H3/b26-22+
InChIKeyKHMISPNDKUSAMZ-XTCLZLMSSA-N
XLogP3.32
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-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)-7-benzyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1033184) is 5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-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)-7-benzyl-6-imino-11-methyl-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)-7-benzyl-6-imino-11-methyl-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)c3nc2n1Cc1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is KHMISPNDKUSAMZ-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-17-9-8-14-28-23(17)27-24-20(25(28)30)15-21(33(31,32)19-12-6-3-7-13-19)22(26)29(24)16-18-10-4-2-5-11-18/h2-15,26H,16H2,1H3/b26-22+.
What are the key properties of 5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 456.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 1033184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).