4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C19H23FN2O3S2 — CID 71458652

IUPAC4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H23FN2O3S2/c1-26-19-5-3-2-4-18(19)25-13-12-22-11-10-16(14-22)21-27(23,24)17-8-6-15(20)7-9-17/h2-9,16,21H,10-14H2,1H3
InChIKeyYCFSCWCCZHATDT-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.98
Rot. Bonds8

About 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 71458652) has the molecular formula C19H23FN2O3S2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID71458652
Molecular FormulaC19H23FN2O3S2
Molecular Weight410.54 g/mol
Exact Mass410.11
IUPAC Name4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H23FN2O3S2/c1-26-19-5-3-2-4-18(19)25-13-12-22-11-10-16(14-22)21-27(23,24)17-8-6-15(20)7-9-17/h2-9,16,21H,10-14H2,1H3
InChIKeyYCFSCWCCZHATDT-UHFFFAOYSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 71458652) is 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is YCFSCWCCZHATDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3S2/c1-26-19-5-3-2-4-18(19)25-13-12-22-11-10-16(14-22)21-27(23,24)17-8-6-15(20)7-9-17/h2-9,16,21H,10-14H2,1H3.
What are the key properties of 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 71458652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).