5-(4-chlorophenyl)sulfonyl-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

C23H23ClN4O3S — CID 3862197

IUPAC5-(4-chlorophenyl)sulfonyl-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)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCCCC
InChIInChI=1S/C23H23ClN4O3S/c1-3-4-5-12-27-20(25)19(32(30,31)17-10-8-16(24)9-11-17)14-18-22(27)26-21-15(2)7-6-13-28(21)23(18)29/h6-11,13-14,25H,3-5,12H2,1-2H3/b25-20-
InChIKeyJBHDJZSGYLNUCZ-QQTULTPQSA-N
MW470.98 g/mol
LogP4.11
Rot. Bonds6

About 5-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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 3862197) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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 CID3862197
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name5-(4-chlorophenyl)sulfonyl-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)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCCCC
InChIInChI=1S/C23H23ClN4O3S/c1-3-4-5-12-27-20(25)19(32(30,31)17-10-8-16(24)9-11-17)14-18-22(27)26-21-15(2)7-6-13-28(21)23(18)29/h6-11,13-14,25H,3-5,12H2,1-2H3/b25-20-
InChIKeyJBHDJZSGYLNUCZ-QQTULTPQSA-N
XLogP4.11
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.11
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-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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 3862197) is 5-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCCCC.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-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 JBHDJZSGYLNUCZ-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-3-4-5-12-27-20(25)19(32(30,31)17-10-8-16(24)9-11-17)14-18-22(27)26-21-15(2)7-6-13-28(21)23(18)29/h6-11,13-14,25H,3-5,12H2,1-2H3/b25-20-.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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 470.98 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-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 3862197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).