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,1-diethylpyrazole-4-sulfonamide

C25H29F2N5O2S — CID 122683445

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,1-diethylpyrazole-4-sulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1cnn(CC)c1
InChIInChI=1S/C25H29F2N5O2S/c1-5-31-14-16(13-28-31)35(33,34)32(6-2)15-25-11-10-18(24(25,3)4)17-12-21(29-30-23(17)25)22-19(26)8-7-9-20(22)27/h7-9,12-14,18H,5-6,10-11,15H2,1-4H3/t18-,25-/m0/s1
InChIKeyZLLFADIPPXQTJQ-BVZFJXPGSA-N
MW501.60 g/mol
LogP4.50
Rot. Bonds7

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,1-diethylpyrazole-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,1-diethylpyrazole-4-sulfonamide (PubChem CID 122683445) has the molecular formula C25H29F2N5O2S and a molecular weight of 501.60 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,1-diethylpyrazole-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,1-diethylpyrazole-4-sulfonamide
PubChem CID122683445
Molecular FormulaC25H29F2N5O2S
Molecular Weight501.60 g/mol
Exact Mass501.20
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,1-diethylpyrazole-4-sulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1cnn(CC)c1
InChIInChI=1S/C25H29F2N5O2S/c1-5-31-14-16(13-28-31)35(33,34)32(6-2)15-25-11-10-18(24(25,3)4)17-12-21(29-30-23(17)25)22-19(26)8-7-9-20(22)27/h7-9,12-14,18H,5-6,10-11,15H2,1-4H3/t18-,25-/m0/s1
InChIKeyZLLFADIPPXQTJQ-BVZFJXPGSA-N
XLogP4.50
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.50
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,1-diethylpyrazole-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,1-diethylpyrazole-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,1-diethylpyrazole-4-sulfonamide (CID 122683445) 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,1-diethylpyrazole-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,1-diethylpyrazole-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,1-diethylpyrazole-4-sulfonamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1cnn(CC)c1.
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,1-diethylpyrazole-4-sulfonamide?
The InChIKey is ZLLFADIPPXQTJQ-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H29F2N5O2S/c1-5-31-14-16(13-28-31)35(33,34)32(6-2)15-25-11-10-18(24(25,3)4)17-12-21(29-30-23(17)25)22-19(26)8-7-9-20(22)27/h7-9,12-14,18H,5-6,10-11,15H2,1-4H3/t18-,25-/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,1-diethylpyrazole-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,1-diethylpyrazole-4-sulfonamide has a molecular weight of 501.60 g/mol, XLogP of 4.50, 7 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,1-diethylpyrazole-4-sulfonamide is sourced from PubChem (CID 122683445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).