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

C22H22N4O3S — CID 5020174

IUPAC5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCCC
InChIInChI=1S/C22H22N4O3S/c1-3-4-12-25-19(23)18(30(28,29)16-10-6-5-7-11-16)14-17-21(25)24-20-15(2)9-8-13-26(20)22(17)27/h5-11,13-14,23H,3-4,12H2,1-2H3/b23-19-
InChIKeyCQZYGCWNCLZQDL-NMWGTECJSA-N
MW422.51 g/mol
LogP3.07
Rot. Bonds5

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

5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 5020174) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID5020174
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCCC
InChIInChI=1S/C22H22N4O3S/c1-3-4-12-25-19(23)18(30(28,29)16-10-6-5-7-11-16)14-17-21(25)24-20-15(2)9-8-13-26(20)22(17)27/h5-11,13-14,23H,3-4,12H2,1-2H3/b23-19-
InChIKeyCQZYGCWNCLZQDL-NMWGTECJSA-N
XLogP3.07
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.07
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 5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 5020174) is 5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-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-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CCCC.
What is the InChIKey of 5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is CQZYGCWNCLZQDL-NMWGTECJSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-4-12-25-19(23)18(30(28,29)16-10-6-5-7-11-16)14-17-21(25)24-20-15(2)9-8-13-26(20)22(17)27/h5-11,13-14,23H,3-4,12H2,1-2H3/b23-19-.
What are the key properties of 5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 422.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-butyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 5020174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).