(1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane

C21H26FN3O2S — CID 171912112

IUPAC(1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cc(-c2cncc(F)c2)c(S(=O)(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)cc1C
InChIInChI=1S/C21H26FN3O2S/c1-14-6-20(17-8-18(22)10-23-9-17)21(7-15(14)2)28(26,27)25-12-16-4-5-19(25)13-24(3)11-16/h6-10,16,19H,4-5,11-13H2,1-3H3/t16-,19+/m0/s1
InChIKeyYXBUUWODTNTJMW-QFBILLFUSA-N
MW403.52 g/mol
LogP3.22
Rot. Bonds3

About (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 171912112) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID171912112
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name(1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cc(-c2cncc(F)c2)c(S(=O)(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)cc1C
InChIInChI=1S/C21H26FN3O2S/c1-14-6-20(17-8-18(22)10-23-9-17)21(7-15(14)2)28(26,27)25-12-16-4-5-19(25)13-24(3)11-16/h6-10,16,19H,4-5,11-13H2,1-3H3/t16-,19+/m0/s1
InChIKeyYXBUUWODTNTJMW-QFBILLFUSA-N
XLogP3.22
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane (CID 171912112) is (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane is Cc1cc(-c2cncc(F)c2)c(S(=O)(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)cc1C.
What is the InChIKey of (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is YXBUUWODTNTJMW-QFBILLFUSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-14-6-20(17-8-18(22)10-23-9-17)21(7-15(14)2)28(26,27)25-12-16-4-5-19(25)13-24(3)11-16/h6-10,16,19H,4-5,11-13H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 403.52 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[2-(5-fluoro-3-pyridinyl)-4,5-dimethylphenyl]sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 171912112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).