3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane

C19H19F2NO4S2 — CID 90591601

IUPAC3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C19H19F2NO4S2/c20-13-6-9-18(21)19(10-13)28(25,26)22-14-7-8-15(22)12-17(11-14)27(23,24)16-4-2-1-3-5-16/h1-6,9-10,14-15,17H,7-8,11-12H2
InChIKeyIBIVVUCSXLUWQJ-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.12
Rot. Bonds4

About 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane

3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 90591601) has the molecular formula C19H19F2NO4S2 and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID90591601
Molecular FormulaC19H19F2NO4S2
Molecular Weight427.49 g/mol
Exact Mass427.07
IUPAC Name3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C19H19F2NO4S2/c20-13-6-9-18(21)19(10-13)28(25,26)22-14-7-8-15(22)12-17(11-14)27(23,24)16-4-2-1-3-5-16/h1-6,9-10,14-15,17H,7-8,11-12H2
InChIKeyIBIVVUCSXLUWQJ-UHFFFAOYSA-N
XLogP3.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648
(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 97415167
(1R,5R)-3-(benzenesulfonyl)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 98193012
8-(2,5-difluorophenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178385
(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97417329
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 71808840
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
CID 97415165
3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 121140192
3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591603
3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 80666962

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 90591601) is 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is IBIVVUCSXLUWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4S2/c20-13-6-9-18(21)19(10-13)28(25,26)22-14-7-8-15(22)12-17(11-14)27(23,24)16-4-2-1-3-5-16/h1-6,9-10,14-15,17H,7-8,11-12H2.
What are the key properties of 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 427.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90591601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).