2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

C12H15FN2O3S — CID 66392269

IUPAC2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1F
InChIInChI=1S/C12H15FN2O3S/c13-11-4-3-10(5-12(11)14)19(16,17)15-6-8-1-2-9(7-15)18-8/h3-5,8-9H,1-2,6-7,14H2
InChIKeyCCJOBODYPCFKRH-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.96
Rot. Bonds2

About 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (PubChem CID 66392269) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
PubChem CID66392269
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1F
InChIInChI=1S/C12H15FN2O3S/c13-11-4-3-10(5-12(11)14)19(16,17)15-6-8-1-2-9(7-15)18-8/h3-5,8-9H,1-2,6-7,14H2
InChIKeyCCJOBODYPCFKRH-UHFFFAOYSA-N
XLogP0.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66391099
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 81438019
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 61140255
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369738
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluoroaniline
CID 82844225
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline
CID 61140049
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrimidin-2-amine
CID 66370906
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
CID 66391343

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The IUPAC name of 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (CID 66392269) is 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.
What is the SMILES notation for 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The canonical SMILES for 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is Nc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1F.
What is the InChIKey of 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The InChIKey is CCJOBODYPCFKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c13-11-4-3-10(5-12(11)14)19(16,17)15-6-8-1-2-9(7-15)18-8/h3-5,8-9H,1-2,6-7,14H2.
What are the key properties of 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline has a molecular weight of 286.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is sourced from PubChem (CID 66392269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).