3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C24H24F2N2O3S — CID 71449643

IUPAC3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H24F2N2O3S/c25-22-11-10-20(16-23(22)26)32(29,30)27-19-12-13-28(17-19)14-15-31-24-9-5-4-8-21(24)18-6-2-1-3-7-18/h1-11,16,19,27H,12-15,17H2
InChIKeyAJRQMVCEFKRUBB-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.06
Rot. Bonds8

About 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 71449643) has the molecular formula C24H24F2N2O3S and a molecular weight of 458.53 g/mol. Its IUPAC name is 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID71449643
Molecular FormulaC24H24F2N2O3S
Molecular Weight458.53 g/mol
Exact Mass458.15
IUPAC Name3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H24F2N2O3S/c25-22-11-10-20(16-23(22)26)32(29,30)27-19-12-13-28(17-19)14-15-31-24-9-5-4-8-21(24)18-6-2-1-3-7-18/h1-11,16,19,27H,12-15,17H2
InChIKeyAJRQMVCEFKRUBB-UHFFFAOYSA-N
XLogP4.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 71449643) is 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is AJRQMVCEFKRUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3S/c25-22-11-10-20(16-23(22)26)32(29,30)27-19-12-13-28(17-19)14-15-31-24-9-5-4-8-21(24)18-6-2-1-3-7-18/h1-11,16,19,27H,12-15,17H2.
What are the key properties of 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 458.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 71449643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).