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

C18H28N2O5S — CID 38026809

IUPACN-[[(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)c2ccccc2)CC1
InChIInChI=1S/C18H28N2O5S/c1-13-7-9-20(10-8-13)17-15(25-16(12-21)18(17)22)11-19-26(23,24)14-5-3-2-4-6-14/h2-6,13,15-19,21-22H,7-12H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyRMIBGFFIPVLSHO-VSZNYVQBSA-N
MW384.50 g/mol
LogP0.19
Rot. Bonds6

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 38026809) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID38026809
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC NameN-[[(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)c2ccccc2)CC1
InChIInChI=1S/C18H28N2O5S/c1-13-7-9-20(10-8-13)17-15(25-16(12-21)18(17)22)11-19-26(23,24)14-5-3-2-4-6-14/h2-6,13,15-19,21-22H,7-12H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyRMIBGFFIPVLSHO-VSZNYVQBSA-N
XLogP0.19
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (CID 38026809) is 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 N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 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)c2ccccc2)CC1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is RMIBGFFIPVLSHO-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-13-7-9-20(10-8-13)17-15(25-16(12-21)18(17)22)11-19-26(23,24)14-5-3-2-4-6-14/h2-6,13,15-19,21-22H,7-12H2,1H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 384.50 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 38026809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).