3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide

C12H17FN2O3S — CID 112627808

IUPAC3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESCC(O)C1CCN(c2ccc(S(N)(=O)=O)cc2F)C1
InChIInChI=1S/C12H17FN2O3S/c1-8(16)9-4-5-15(7-9)12-3-2-10(6-11(12)13)19(14,17)18/h2-3,6,8-9,16H,4-5,7H2,1H3,(H2,14,17,18)
InChIKeyOELPVBFMKOPNKW-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.68
Rot. Bonds3

About 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide

3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 112627808) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
PubChem CID112627808
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESCC(O)C1CCN(c2ccc(S(N)(=O)=O)cc2F)C1
InChIInChI=1S/C12H17FN2O3S/c1-8(16)9-4-5-15(7-9)12-3-2-10(6-11(12)13)19(14,17)18/h2-3,6,8-9,16H,4-5,7H2,1H3,(H2,14,17,18)
InChIKeyOELPVBFMKOPNKW-UHFFFAOYSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627958
4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide
CID 115314626
3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112624246
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457594
(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457593
1-[1-(2-amino-3,5-difluorophenyl)pyrrolidin-3-yl]ethanol
CID 112624251
3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenesulfonamide
CID 81219360
3-fluoro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenesulfonamide
CID 82685589
1-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836510
3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde
CID 106836349
1-[1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]ethanol
CID 115966647

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide (CID 112627808) is 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide is CC(O)C1CCN(c2ccc(S(N)(=O)=O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is OELPVBFMKOPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8(16)9-4-5-15(7-9)12-3-2-10(6-11(12)13)19(14,17)18/h2-3,6,8-9,16H,4-5,7H2,1H3,(H2,14,17,18).
What are the key properties of 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 112627808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).