2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide

C17H23FN2O5S2 — CID 90590909

IUPAC2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H23FN2O5S2/c1-26(22,23)14-10-12-6-7-13(11-14)20(12)17(21)8-9-19-27(24,25)16-5-3-2-4-15(16)18/h2-5,12-14,19H,6-11H2,1H3
InChIKeyCHRHLYHZJDMGQR-UHFFFAOYSA-N
MW418.51 g/mol
LogP1.06
Rot. Bonds6

About 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide

2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide (PubChem CID 90590909) has the molecular formula C17H23FN2O5S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
PubChem CID90590909
Molecular FormulaC17H23FN2O5S2
Molecular Weight418.51 g/mol
Exact Mass418.10
IUPAC Name2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H23FN2O5S2/c1-26(22,23)14-10-12-6-7-13(11-14)20(12)17(21)8-9-19-27(24,25)16-5-3-2-4-15(16)18/h2-5,12-14,19H,6-11H2,1H3
InChIKeyCHRHLYHZJDMGQR-UHFFFAOYSA-N
XLogP1.06
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide
CID 90590908
N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 90591387
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
CID 90590801
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-fluorobenzenesulfonamide
CID 119381616
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
CID 119634497
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129373883
2-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119403723
1-[3-[(2-fluorophenyl)sulfonylamino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114437
3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129373865
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
CID 120749847
N-(2-aminoethyl)-3-[(2-fluorophenyl)sulfonylamino]propanamide
CID 119385406

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide (CID 90590909) is 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The InChIKey is CHRHLYHZJDMGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S2/c1-26(22,23)14-10-12-6-7-13(11-14)20(12)17(21)8-9-19-27(24,25)16-5-3-2-4-15(16)18/h2-5,12-14,19H,6-11H2,1H3.
What are the key properties of 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide has a molecular weight of 418.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 90590909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).