5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C24H20F2N4O5S — CID 86705619

IUPAC5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C24H20F2N4O5S/c1-28-21-14(13-29(24(28)31)22-19(25)17(34-2)11-18(35-3)20(22)26)12-27-23-16(21)9-10-30(23)36(32,33)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyVPQRTEUATZVOQD-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.15
Rot. Bonds5

About 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705619) has the molecular formula C24H20F2N4O5S and a molecular weight of 514.51 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705619
Molecular FormulaC24H20F2N4O5S
Molecular Weight514.51 g/mol
Exact Mass514.11
IUPAC Name5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C24H20F2N4O5S/c1-28-21-14(13-29(24(28)31)22-19(25)17(34-2)11-18(35-3)20(22)26)12-27-23-16(21)9-10-30(23)36(32,33)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyVPQRTEUATZVOQD-UHFFFAOYSA-N
XLogP4.15
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705619) is 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3N(C)C2=O)c1F.
What is the InChIKey of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is VPQRTEUATZVOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O5S/c1-28-21-14(13-29(24(28)31)22-19(25)17(34-2)11-18(35-3)20(22)26)12-27-23-16(21)9-10-30(23)36(32,33)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 514.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).