4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C21H22F2N2O3S — CID 156610393

IUPAC4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1C2CCC1CC(NC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C21H22F2N2O3S/c1-13-2-5-16(23)10-20(13)29(27,28)25-18-8-9-19(25)12-17(11-18)24-21(26)14-3-6-15(22)7-4-14/h2-7,10,17-19H,8-9,11-12H2,1H3,(H,24,26)
InChIKeyFNEGPBXWJCDVPH-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.39
Rot. Bonds4

About 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide

4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 156610393) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID156610393
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1C2CCC1CC(NC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C21H22F2N2O3S/c1-13-2-5-16(23)10-20(13)29(27,28)25-18-8-9-19(25)12-17(11-18)24-21(26)14-3-6-15(22)7-4-14/h2-7,10,17-19H,8-9,11-12H2,1H3,(H,24,26)
InChIKeyFNEGPBXWJCDVPH-UHFFFAOYSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610193
N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610189
4-fluoro-N-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 35400886
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
3-[(4-fluorobenzoyl)amino]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610191
N-cyclopropyl-2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 46457701
N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 156610220
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304
3-[(4-fluorobenzoyl)amino]-N-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610431
N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610410
5-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]sulfonyl-2-methylbenzamide
CID 34100373
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 156610393) is 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide is Cc1ccc(F)cc1S(=O)(=O)N1C2CCC1CC(NC(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is FNEGPBXWJCDVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c1-13-2-5-16(23)10-20(13)29(27,28)25-18-8-9-19(25)12-17(11-18)24-21(26)14-3-6-15(22)7-4-14/h2-7,10,17-19H,8-9,11-12H2,1H3,(H,24,26).
What are the key properties of 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 420.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 156610393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).