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

C18H19F3N2O3S — CID 71455001

IUPAC3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F3N2O3S/c19-13-2-1-3-15(10-13)26-9-8-23-7-6-14(12-23)22-27(24,25)16-4-5-17(20)18(21)11-16/h1-5,10-11,14,22H,6-9,12H2
InChIKeyKGMNPYRERCCGKH-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.54
Rot. Bonds7

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

3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 71455001) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID71455001
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F3N2O3S/c19-13-2-1-3-15(10-13)26-9-8-23-7-6-14(12-23)22-27(24,25)16-4-5-17(20)18(21)11-16/h1-5,10-11,14,22H,6-9,12H2
InChIKeyKGMNPYRERCCGKH-UHFFFAOYSA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,6-difluorophenyl)sulfonyl-3-pyrrolidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243785
3-fluoro-4-methoxy-N-[3-(morpholin-4-yl)propyl]benzenesulfonamide
CID 6471347
3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71449643
(3S,4S)-3-(4-Phenoxybenzenesulfonamido)-4-mercaptopyrrolidine Hydrochloride
CID 71680707
4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride
CID 71681182
4-fluoro-N-[1-(2-phenoxyethyl)piperidin-4-yl]benzenesulfonamide
CID 37219401
2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71449644
2,5-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71453280
4-fluoro-N-[(3R)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71455002
N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide
CID 71456779
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782
4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71456783

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 71455001) is 3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is O=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is KGMNPYRERCCGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c19-13-2-1-3-15(10-13)26-9-8-23-7-6-14(12-23)22-27(24,25)16-4-5-17(20)18(21)11-16/h1-5,10-11,14,22H,6-9,12H2.
What are the key properties of 3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 2.54, 7 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-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 71455001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).