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

C21H23FN2O3S — CID 156610193

IUPAC4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C21H23FN2O3S/c1-14-2-10-20(11-3-14)28(26,27)24-18-8-9-19(24)13-17(12-18)23-21(25)15-4-6-16(22)7-5-15/h2-7,10-11,17-19H,8-9,12-13H2,1H3,(H,23,25)
InChIKeyZJKPPPGVXMSXPQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.25
Rot. Bonds4

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

4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 156610193) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID156610193
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C21H23FN2O3S/c1-14-2-10-20(11-3-14)28(26,27)24-18-8-9-19(24)13-17(12-18)23-21(25)15-4-6-16(22)7-5-15/h2-7,10-11,17-19H,8-9,12-13H2,1H3,(H,23,25)
InChIKeyZJKPPPGVXMSXPQ-UHFFFAOYSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610393
N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610189
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-fluorobenzamide
CID 35400948
3,4-difluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 24617746
N-[(3S,5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]benzamide
CID 135021241
8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 90591274
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559241
(2S)-N-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671105

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 156610193) is 4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide is Cc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)c2ccc(F)cc2)C3)cc1.
What is the InChIKey of 4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is ZJKPPPGVXMSXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-14-2-10-20(11-3-14)28(26,27)24-18-8-9-19(24)13-17(12-18)23-21(25)15-4-6-16(22)7-5-15/h2-7,10-11,17-19H,8-9,12-13H2,1H3,(H,23,25).
What are the key properties of 4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 402.49 g/mol, XLogP of 3.25, 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-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 156610193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).