4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide

C14H20FN3O3S — CID 68518824

IUPAC4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCN1CC2CNCC(C1)O2)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3O3S/c15-11-1-3-14(4-2-11)22(19,20)17-5-6-18-9-12-7-16-8-13(10-18)21-12/h1-4,12-13,16-17H,5-10H2
InChIKeyBKDSPWWYAJKNQZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP-0.22
Rot. Bonds5

About 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide

4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide (PubChem CID 68518824) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide
PubChem CID68518824
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCN1CC2CNCC(C1)O2)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3O3S/c15-11-1-3-14(4-2-11)22(19,20)17-5-6-18-9-12-7-16-8-13(10-18)21-12/h1-4,12-13,16-17H,5-10H2
InChIKeyBKDSPWWYAJKNQZ-UHFFFAOYSA-N
XLogP-0.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide (CID 68518824) is 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCN1CC2CNCC(C1)O2)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide?
The InChIKey is BKDSPWWYAJKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c15-11-1-3-14(4-2-11)22(19,20)17-5-6-18-9-12-7-16-8-13(10-18)21-12/h1-4,12-13,16-17H,5-10H2.
What are the key properties of 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide?
4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide has a molecular weight of 329.40 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 68518824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).