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

C24H24N4O3S — CID 1307209

IUPAC7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-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)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1
InChIInChI=1S/C24H24N4O3S/c1-16-10-12-18(13-11-16)32(30,31)20-15-19-23(26-21-9-5-6-14-27(21)24(19)29)28(22(20)25)17-7-3-2-4-8-17/h5-6,9-15,17,25H,2-4,7-8H2,1H3/b25-22-
InChIKeyAFEAXIZISCNBEA-LVWGJNHUSA-N
MW448.55 g/mol
LogP3.78
Rot. Bonds3

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

7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1307209) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1307209
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-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)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1
InChIInChI=1S/C24H24N4O3S/c1-16-10-12-18(13-11-16)32(30,31)20-15-19-23(26-21-9-5-6-14-27(21)24(19)29)28(22(20)25)17-7-3-2-4-8-17/h5-6,9-15,17,25H,2-4,7-8H2,1H3/b25-22-
InChIKeyAFEAXIZISCNBEA-LVWGJNHUSA-N
XLogP3.78
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.78
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-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1307209) is 7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-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-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-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)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1.
What is the InChIKey of 7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is AFEAXIZISCNBEA-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-10-12-18(13-11-16)32(30,31)20-15-19-23(26-21-9-5-6-14-27(21)24(19)29)28(22(20)25)17-7-3-2-4-8-17/h5-6,9-15,17,25H,2-4,7-8H2,1H3/b25-22-.
What are the key properties of 7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 448.55 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 1307209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).