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

C19H15FN4O3S — CID 664737

IUPAC7-ethyl-5-(4-fluorophenyl)sulfonyl-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(F)cc2)cc2c(=O)n3ccccc3nc2n1CC
InChIInChI=1S/C19H15FN4O3S/c1-2-23-17(21)15(28(26,27)13-8-6-12(20)7-9-13)11-14-18(23)22-16-5-3-4-10-24(16)19(14)25/h3-11,21H,2H2,1H3/b21-17-
InChIKeyUCPNGYVYKDMCAU-FXBPSFAMSA-N
MW398.42 g/mol
LogP2.12
Rot. Bonds3

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

7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 664737) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is 7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID664737
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name7-ethyl-5-(4-fluorophenyl)sulfonyl-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(F)cc2)cc2c(=O)n3ccccc3nc2n1CC
InChIInChI=1S/C19H15FN4O3S/c1-2-23-17(21)15(28(26,27)13-8-6-12(20)7-9-13)11-14-18(23)22-16-5-3-4-10-24(16)19(14)25/h3-11,21H,2H2,1H3/b21-17-
InChIKeyUCPNGYVYKDMCAU-FXBPSFAMSA-N
XLogP2.12
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.12
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 7-ethyl-5-(4-fluorophenyl)sulfonyl-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 7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 664737) is 7-ethyl-5-(4-fluorophenyl)sulfonyl-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 7-ethyl-5-(4-fluorophenyl)sulfonyl-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 7-ethyl-5-(4-fluorophenyl)sulfonyl-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(F)cc2)cc2c(=O)n3ccccc3nc2n1CC.
What is the InChIKey of 7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is UCPNGYVYKDMCAU-FXBPSFAMSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-2-23-17(21)15(28(26,27)13-8-6-12(20)7-9-13)11-14-18(23)22-16-5-3-4-10-24(16)19(14)25/h3-11,21H,2H2,1H3/b21-17-.
What are the key properties of 7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-ethyl-5-(4-fluorophenyl)sulfonyl-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 398.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(4-fluorophenyl)sulfonyl-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 664737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).