N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide

C22H24F2N2O5S2 — CID 90591387

IUPACN-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1c(F)cccc1F)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H24F2N2O5S2/c23-19-7-4-8-20(24)22(19)33(30,31)25-12-11-21(27)26-15-9-10-16(26)14-18(13-15)32(28,29)17-5-2-1-3-6-17/h1-8,15-16,18,25H,9-14H2
InChIKeyLUNSSFGUEWVFJG-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.63
Rot. Bonds7

About N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide

N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide (PubChem CID 90591387) has the molecular formula C22H24F2N2O5S2 and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
PubChem CID90591387
Molecular FormulaC22H24F2N2O5S2
Molecular Weight498.57 g/mol
Exact Mass498.11
IUPAC NameN-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1c(F)cccc1F)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H24F2N2O5S2/c23-19-7-4-8-20(24)22(19)33(30,31)25-12-11-21(27)26-15-9-10-16(26)14-18(13-15)32(28,29)17-5-2-1-3-6-17/h1-8,15-16,18,25H,9-14H2
InChIKeyLUNSSFGUEWVFJG-UHFFFAOYSA-N
XLogP2.63
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-chloro-6-fluorophenyl)propan-1-one
CID 98193062
2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
CID 90590909
2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90589644
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide
CID 66939642
2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90591485
[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-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 97417310
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid
CID 66939641
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
CID 98193021

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide (CID 90591387) is N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1c(F)cccc1F)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is LUNSSFGUEWVFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5S2/c23-19-7-4-8-20(24)22(19)33(30,31)25-12-11-21(27)26-15-9-10-16(26)14-18(13-15)32(28,29)17-5-2-1-3-6-17/h1-8,15-16,18,25H,9-14H2.
What are the key properties of N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide?
N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 498.57 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 90591387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).