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

C22H27F2N3O5S — CID 28961863

IUPAC4-fluoro-N-[[(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)c1ccc(F)cc1
InChIInChI=1S/C22H27F2N3O5S/c23-15-1-5-17(6-2-15)26-9-11-27(12-10-26)21-19(32-20(14-28)22(21)29)13-25-33(30,31)18-7-3-16(24)4-8-18/h1-8,19-22,25,28-29H,9-14H2/t19-,20+,21+,22-/m1/s1
InChIKeyWDCYKOWPKIYJLW-CLAROIROSA-N
MW483.54 g/mol
LogP0.55
Rot. Bonds7

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

4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28961863) has the molecular formula C22H27F2N3O5S and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28961863
Molecular FormulaC22H27F2N3O5S
Molecular Weight483.54 g/mol
Exact Mass483.16
IUPAC Name4-fluoro-N-[[(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)c1ccc(F)cc1
InChIInChI=1S/C22H27F2N3O5S/c23-15-1-5-17(6-2-15)26-9-11-27(12-10-26)21-19(32-20(14-28)22(21)29)13-25-33(30,31)18-7-3-16(24)4-8-18/h1-8,19-22,25,28-29H,9-14H2/t19-,20+,21+,22-/m1/s1
InChIKeyWDCYKOWPKIYJLW-CLAROIROSA-N
XLogP0.55
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 50.55
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)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide (CID 28961863) is 4-fluoro-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 4-fluoro-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 4-fluoro-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)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is WDCYKOWPKIYJLW-CLAROIROSA-N. The full InChI is InChI=1S/C22H27F2N3O5S/c23-15-1-5-17(6-2-15)26-9-11-27(12-10-26)21-19(32-20(14-28)22(21)29)13-25-33(30,31)18-7-3-16(24)4-8-18/h1-8,19-22,25,28-29H,9-14H2/t19-,20+,21+,22-/m1/s1.
What are the key properties of 4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide?
4-fluoro-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 483.54 g/mol, XLogP of 0.55, 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)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28961863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).