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

C22H28FN3O5S — CID 28961348

IUPAC4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H28FN3O5S/c23-16-6-8-18(9-7-16)32(29,30)24-14-19-21(22(28)20(15-27)31-19)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9,19-22,24,27-28H,10-15H2/t19-,20+,21+,22-/m1/s1
InChIKeyUQKSEJYRQFIMNQ-CLAROIROSA-N
MW465.55 g/mol
LogP0.42
Rot. Bonds7

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

4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28961348) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28961348
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H28FN3O5S/c23-16-6-8-18(9-7-16)32(29,30)24-14-19-21(22(28)20(15-27)31-19)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9,19-22,24,27-28H,10-15H2/t19-,20+,21+,22-/m1/s1
InChIKeyUQKSEJYRQFIMNQ-CLAROIROSA-N
XLogP0.42
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (CID 28961348) is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is UQKSEJYRQFIMNQ-CLAROIROSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c23-16-6-8-18(9-7-16)32(29,30)24-14-19-21(22(28)20(15-27)31-19)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9,19-22,24,27-28H,10-15H2/t19-,20+,21+,22-/m1/s1.
What are the key properties of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 465.55 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28961348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).