N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide

C26H25F4N3O2S — CID 134324588

IUPACN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C26H25F4N3O2S/c1-4-33(36(34,35)23-19(29)9-6-10-20(23)30)14-26-12-11-16(25(26,2)3)15-13-21(31-32-24(15)26)22-17(27)7-5-8-18(22)28/h5-10,13,16H,4,11-12,14H2,1-3H3/t16-,26-/m0/s1
InChIKeySBMXJXLNUWJUHQ-QMTYFTJSSA-N
MW519.56 g/mol
LogP5.57
Rot. Bonds6

About N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide

N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide (PubChem CID 134324588) has the molecular formula C26H25F4N3O2S and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide
PubChem CID134324588
Molecular FormulaC26H25F4N3O2S
Molecular Weight519.56 g/mol
Exact Mass519.16
IUPAC NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C26H25F4N3O2S/c1-4-33(36(34,35)23-19(29)9-6-10-20(23)30)14-26-12-11-16(25(26,2)3)15-13-21(31-32-24(15)26)22-17(27)7-5-8-18(22)28/h5-10,13,16H,4,11-12,14H2,1-3H3/t16-,26-/m0/s1
InChIKeySBMXJXLNUWJUHQ-QMTYFTJSSA-N
XLogP5.57
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide (CID 134324588) is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide?
The InChIKey is SBMXJXLNUWJUHQ-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H25F4N3O2S/c1-4-33(36(34,35)23-19(29)9-6-10-20(23)30)14-26-12-11-16(25(26,2)3)15-13-21(31-32-24(15)26)22-17(27)7-5-8-18(22)28/h5-10,13,16H,4,11-12,14H2,1-3H3/t16-,26-/m0/s1.
What are the key properties of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide?
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide has a molecular weight of 519.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 134324588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).