2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide

C17H22F2N2O4S — CID 122255305

IUPAC2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
SMILESCOC1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C17H22F2N2O4S/c1-25-13-9-11-5-6-12(10-13)21(11)16(22)7-8-20-26(23,24)17-14(18)3-2-4-15(17)19/h2-4,11-13,20H,5-10H2,1H3
InChIKeyUCAPTYSQJAIFML-UHFFFAOYSA-N
MW388.44 g/mol
LogP1.80
Rot. Bonds6

About 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide

2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide (PubChem CID 122255305) has the molecular formula C17H22F2N2O4S and a molecular weight of 388.44 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
PubChem CID122255305
Molecular FormulaC17H22F2N2O4S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
SMILESCOC1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C17H22F2N2O4S/c1-25-13-9-11-5-6-12(10-13)21(11)16(22)7-8-20-26(23,24)17-14(18)3-2-4-15(17)19/h2-4,11-13,20H,5-10H2,1H3
InChIKeyUCAPTYSQJAIFML-UHFFFAOYSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide (CID 122255305) is 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide is COC1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The InChIKey is UCAPTYSQJAIFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4S/c1-25-13-9-11-5-6-12(10-13)21(11)16(22)7-8-20-26(23,24)17-14(18)3-2-4-15(17)19/h2-4,11-13,20H,5-10H2,1H3.
What are the key properties of 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide has a molecular weight of 388.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 122255305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).