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

C23H22N4O3S — CID 3414856

IUPAC5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-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)n3cc(C)ccc3nc2n1CC=C
InChIInChI=1S/C23H22N4O3S/c1-5-10-26-21(24)19(31(29,30)17-8-7-15(3)16(4)11-17)12-18-22(26)25-20-9-6-14(2)13-27(20)23(18)28/h5-9,11-13,24H,1,10H2,2-4H3/b24-21-
InChIKeyVIMHKOKDLVDTKF-FLFQWRMESA-N
MW434.52 g/mol
LogP3.07
Rot. Bonds4

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

5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3414856) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-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-6-imino-13-methyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3414856
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-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)n3cc(C)ccc3nc2n1CC=C
InChIInChI=1S/C23H22N4O3S/c1-5-10-26-21(24)19(31(29,30)17-8-7-15(3)16(4)11-17)12-18-22(26)25-20-9-6-14(2)13-27(20)23(18)28/h5-9,11-13,24H,1,10H2,2-4H3/b24-21-
InChIKeyVIMHKOKDLVDTKF-FLFQWRMESA-N
XLogP3.07
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-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-6-imino-13-methyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3414856) is 5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-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-6-imino-13-methyl-7-prop-2-enyl-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-6-imino-13-methyl-7-prop-2-enyl-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)n3cc(C)ccc3nc2n1CC=C.
What is the InChIKey of 5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is VIMHKOKDLVDTKF-FLFQWRMESA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-5-10-26-21(24)19(31(29,30)17-8-7-15(3)16(4)11-17)12-18-22(26)25-20-9-6-14(2)13-27(20)23(18)28/h5-9,11-13,24H,1,10H2,2-4H3/b24-21-.
What are the key properties of 5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 434.52 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)sulfonyl-6-imino-13-methyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3414856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).