5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C26H26F2N4O3S — CID 58446768

IUPAC5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)(=O)c2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C26H26F2N4O3S/c1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(21(20)22(33)30(4)24(32)29-25)36(34,35)19-8-6-5-7-9-19/h5-13,15H,14,16H2,1-4H3
InChIKeyAYKVNPMCKFDWLI-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.52
Rot. Bonds5

About 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 58446768) has the molecular formula C26H26F2N4O3S and a molecular weight of 512.58 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID58446768
Molecular FormulaC26H26F2N4O3S
Molecular Weight512.58 g/mol
Exact Mass512.17
IUPAC Name5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)(=O)c2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C26H26F2N4O3S/c1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(21(20)22(33)30(4)24(32)29-25)36(34,35)19-8-6-5-7-9-19/h5-13,15H,14,16H2,1-4H3
InChIKeyAYKVNPMCKFDWLI-UHFFFAOYSA-N
XLogP4.52
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-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)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 58446768) is 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)(=O)c2ccccc2)N2CC(C)(C)N=C12.
What is the InChIKey of 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is AYKVNPMCKFDWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3S/c1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(21(20)22(33)30(4)24(32)29-25)36(34,35)19-8-6-5-7-9-19/h5-13,15H,14,16H2,1-4H3.
What are the key properties of 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 512.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 58446768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).