4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide

C16H23FN2O5S — CID 28961548

IUPAC4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O5S/c17-11-3-5-12(6-4-11)25(22,23)18-9-13-15(19-7-1-2-8-19)16(21)14(10-20)24-13/h3-6,13-16,18,20-21H,1-2,7-10H2/t13-,14+,15+,16-/m1/s1
InChIKeyIEHBKUPKKSAEOS-FXUDXRNXSA-N
MW374.43 g/mol
LogP-0.31
Rot. Bonds6

About 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide

4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28961548) has the molecular formula C16H23FN2O5S and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28961548
Molecular FormulaC16H23FN2O5S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O5S/c17-11-3-5-12(6-4-11)25(22,23)18-9-13-15(19-7-1-2-8-19)16(21)14(10-20)24-13/h3-6,13-16,18,20-21H,1-2,7-10H2/t13-,14+,15+,16-/m1/s1
InChIKeyIEHBKUPKKSAEOS-FXUDXRNXSA-N
XLogP-0.31
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide (CID 28961548) is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is IEHBKUPKKSAEOS-FXUDXRNXSA-N. The full InChI is InChI=1S/C16H23FN2O5S/c17-11-3-5-12(6-4-11)25(22,23)18-9-13-15(19-7-1-2-8-19)16(21)14(10-20)24-13/h3-6,13-16,18,20-21H,1-2,7-10H2/t13-,14+,15+,16-/m1/s1.
What are the key properties of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 374.43 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28961548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).