(1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane

C16H23FN2O3S — CID 155902219

IUPAC(1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane
SMILESCOC[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C(C)[C@H]1N2C
InChIInChI=1S/C16H23FN2O3S/c1-11-16-12(10-22-3)8-14(18(16)2)9-19(11)23(20,21)15-6-4-13(17)5-7-15/h4-7,11-12,14,16H,8-10H2,1-3H3/t11?,12-,14-,16-/m1/s1
InChIKeyICEJKMKILGPUNP-XDCHWOMZSA-N
MW342.44 g/mol
LogP1.55
Rot. Bonds4

About (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane

(1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 155902219) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID155902219
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane
SMILESCOC[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C(C)[C@H]1N2C
InChIInChI=1S/C16H23FN2O3S/c1-11-16-12(10-22-3)8-14(18(16)2)9-19(11)23(20,21)15-6-4-13(17)5-7-15/h4-7,11-12,14,16H,8-10H2,1-3H3/t11?,12-,14-,16-/m1/s1
InChIKeyICEJKMKILGPUNP-XDCHWOMZSA-N
XLogP1.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane (CID 155902219) is (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane is COC[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C(C)[C@H]1N2C.
What is the InChIKey of (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is ICEJKMKILGPUNP-XDCHWOMZSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-11-16-12(10-22-3)8-14(18(16)2)9-19(11)23(20,21)15-6-4-13(17)5-7-15/h4-7,11-12,14,16H,8-10H2,1-3H3/t11?,12-,14-,16-/m1/s1.
What are the key properties of (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane?
(1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 342.44 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-3-(4-fluorophenyl)sulfonyl-7-(methoxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155902219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).