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

C23H23ClN4O3S — CID 3368680

IUPAC5-(4-chlorophenyl)sulfonyl-7-hexyl-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(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCCCCC
InChIInChI=1S/C23H23ClN4O3S/c1-2-3-4-6-14-28-21(25)19(32(30,31)17-11-9-16(24)10-12-17)15-18-22(28)26-20-8-5-7-13-27(20)23(18)29/h5,7-13,15,25H,2-4,6,14H2,1H3/b25-21-
InChIKeySFZXRCXPNBAZRT-DAFNUICNSA-N
MW470.98 g/mol
LogP4.20
Rot. Bonds7

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

5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3368680) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-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-7-hexyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3368680
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name5-(4-chlorophenyl)sulfonyl-7-hexyl-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(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCCCCC
InChIInChI=1S/C23H23ClN4O3S/c1-2-3-4-6-14-28-21(25)19(32(30,31)17-11-9-16(24)10-12-17)15-18-22(28)26-20-8-5-7-13-27(20)23(18)29/h5,7-13,15,25H,2-4,6,14H2,1H3/b25-21-
InChIKeySFZXRCXPNBAZRT-DAFNUICNSA-N
XLogP4.20
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.20
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-7-hexyl-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 5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3368680) is 5-(4-chlorophenyl)sulfonyl-7-hexyl-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 5-(4-chlorophenyl)sulfonyl-7-hexyl-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 5-(4-chlorophenyl)sulfonyl-7-hexyl-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(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCCCCC.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is SFZXRCXPNBAZRT-DAFNUICNSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-2-3-4-6-14-28-21(25)19(32(30,31)17-11-9-16(24)10-12-17)15-18-22(28)26-20-8-5-7-13-27(20)23(18)29/h5,7-13,15,25H,2-4,6,14H2,1H3/b25-21-.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(4-chlorophenyl)sulfonyl-7-hexyl-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 470.98 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-7-hexyl-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 3368680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).