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-1,3,5-trimethylpyrazole-4-sulfonamide

C26H31F2N5O2S — CID 122683470

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-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C26H31F2N5O2S/c1-7-33(36(34,35)23-15(2)31-32(6)16(23)3)14-26-12-11-18(25(26,4)5)17-13-21(29-30-24(17)26)22-19(27)9-8-10-20(22)28/h8-10,13,18H,7,11-12,14H2,1-6H3/t18-,26-/m0/s1
InChIKeyIVPMQBDUQWPHJB-QYBDOPJKSA-N
MW515.63 g/mol
LogP4.64
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-1,3,5-trimethylpyrazole-4-sulfonamide

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-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 122683470) has the molecular formula C26H31F2N5O2S and a molecular weight of 515.63 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-1,3,5-trimethylpyrazole-4-sulfonamide.

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-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID122683470
Molecular FormulaC26H31F2N5O2S
Molecular Weight515.63 g/mol
Exact Mass515.22
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-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C26H31F2N5O2S/c1-7-33(36(34,35)23-15(2)31-32(6)16(23)3)14-26-12-11-18(25(26,4)5)17-13-21(29-30-24(17)26)22-19(27)9-8-10-20(22)28/h8-10,13,18H,7,11-12,14H2,1-6H3/t18-,26-/m0/s1
InChIKeyIVPMQBDUQWPHJB-QYBDOPJKSA-N
XLogP4.64
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-1,3,5-trimethylpyrazole-4-sulfonamide 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-1,3,5-trimethylpyrazole-4-sulfonamide?
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-1,3,5-trimethylpyrazole-4-sulfonamide (CID 122683470) 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-1,3,5-trimethylpyrazole-4-sulfonamide.
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-1,3,5-trimethylpyrazole-4-sulfonamide?
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-1,3,5-trimethylpyrazole-4-sulfonamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1c(C)nn(C)c1C.
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-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is IVPMQBDUQWPHJB-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H31F2N5O2S/c1-7-33(36(34,35)23-15(2)31-32(6)16(23)3)14-26-12-11-18(25(26,4)5)17-13-21(29-30-24(17)26)22-19(27)9-8-10-20(22)28/h8-10,13,18H,7,11-12,14H2,1-6H3/t18-,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-1,3,5-trimethylpyrazole-4-sulfonamide?
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-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 515.63 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 122683470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).