4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C22H27FN2O3S — CID 71456783

IUPAC4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O3S/c23-18-8-10-20(11-9-18)29(26,27)24-19-12-13-25(16-19)14-15-28-22-7-3-5-17-4-1-2-6-21(17)22/h3,5,7-11,19,24H,1-2,4,6,12-16H2
InChIKeyVLPKCTQVTGCLDX-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.14
Rot. Bonds7

About 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 71456783) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID71456783
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O3S/c23-18-8-10-20(11-9-18)29(26,27)24-19-12-13-25(16-19)14-15-28-22-7-3-5-17-4-1-2-6-21(17)22/h3,5,7-11,19,24H,1-2,4,6,12-16H2
InChIKeyVLPKCTQVTGCLDX-UHFFFAOYSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 71456783) is 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is VLPKCTQVTGCLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c23-18-8-10-20(11-9-18)29(26,27)24-19-12-13-25(16-19)14-15-28-22-7-3-5-17-4-1-2-6-21(17)22/h3,5,7-11,19,24H,1-2,4,6,12-16H2.
What are the key properties of 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 418.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 71456783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).