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

C18H27FN2O5S — CID 28962375

IUPAC4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESCC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H27FN2O5S/c1-12-6-8-21(9-7-12)17-15(26-16(11-22)18(17)23)10-20-27(24,25)14-4-2-13(19)3-5-14/h2-5,12,15-18,20,22-23H,6-11H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyYTXCCCPOVRWJFD-VSZNYVQBSA-N
MW402.49 g/mol
LogP0.33
Rot. Bonds6

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

4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28962375) has the molecular formula C18H27FN2O5S and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28962375
Molecular FormulaC18H27FN2O5S
Molecular Weight402.49 g/mol
Exact Mass402.16
IUPAC Name4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESCC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H27FN2O5S/c1-12-6-8-21(9-7-12)17-15(26-16(11-22)18(17)23)10-20-27(24,25)14-4-2-13(19)3-5-14/h2-5,12,15-18,20,22-23H,6-11H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyYTXCCCPOVRWJFD-VSZNYVQBSA-N
XLogP0.33
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.33
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-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (CID 28962375) is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-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-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is CC1CCN([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-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is YTXCCCPOVRWJFD-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H27FN2O5S/c1-12-6-8-21(9-7-12)17-15(26-16(11-22)18(17)23)10-20-27(24,25)14-4-2-13(19)3-5-14/h2-5,12,15-18,20,22-23H,6-11H2,1H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 402.49 g/mol, XLogP of 0.33, 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-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28962375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).