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

C17H26FN3O5S — CID 28961653

IUPAC4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESCN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3O5S/c1-20-6-8-21(9-7-20)16-14(26-15(11-22)17(16)23)10-19-27(24,25)13-4-2-12(18)3-5-13/h2-5,14-17,19,22-23H,6-11H2,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyOJKRWVFHSSAVDG-LTIDMASMSA-N
MW403.48 g/mol
LogP-1.16
Rot. Bonds6

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

4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28961653) has the molecular formula C17H26FN3O5S and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28961653
Molecular FormulaC17H26FN3O5S
Molecular Weight403.48 g/mol
Exact Mass403.16
IUPAC Name4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESCN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3O5S/c1-20-6-8-21(9-7-20)16-14(26-15(11-22)17(16)23)10-19-27(24,25)13-4-2-12(18)3-5-13/h2-5,14-17,19,22-23H,6-11H2,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyOJKRWVFHSSAVDG-LTIDMASMSA-N
XLogP-1.16
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 5-1.16
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-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (CID 28961653) is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-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-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is OJKRWVFHSSAVDG-LTIDMASMSA-N. The full InChI is InChI=1S/C17H26FN3O5S/c1-20-6-8-21(9-7-20)16-14(26-15(11-22)17(16)23)10-19-27(24,25)13-4-2-12(18)3-5-13/h2-5,14-17,19,22-23H,6-11H2,1H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 403.48 g/mol, XLogP of -1.16, 6 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-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28961653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).