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

C22H28FN3O5S — CID 28961862

IUPACN-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H28FN3O5S/c23-16-6-8-17(9-7-16)25-10-12-26(13-11-25)21-19(31-20(15-27)22(21)28)14-24-32(29,30)18-4-2-1-3-5-18/h1-9,19-22,24,27-28H,10-15H2/t19-,20+,21+,22-/m1/s1
InChIKeyKIXAYUBERZVXCX-CLAROIROSA-N
MW465.55 g/mol
LogP0.42
Rot. Bonds7

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

N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28961862) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28961862
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC NameN-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H28FN3O5S/c23-16-6-8-17(9-7-16)25-10-12-26(13-11-25)21-19(31-20(15-27)22(21)28)14-24-32(29,30)18-4-2-1-3-5-18/h1-9,19-22,24,27-28H,10-15H2/t19-,20+,21+,22-/m1/s1
InChIKeyKIXAYUBERZVXCX-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 N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide (CID 28961862) is N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is KIXAYUBERZVXCX-CLAROIROSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c23-16-6-8-17(9-7-16)25-10-12-26(13-11-25)21-19(31-20(15-27)22(21)28)14-24-32(29,30)18-4-2-1-3-5-18/h1-9,19-22,24,27-28H,10-15H2/t19-,20+,21+,22-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)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 N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28961862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).