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

C18H28N2O6S — CID 28961810

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28N2O6S/c1-25-12-13-6-5-9-20(13)17-15(26-16(11-21)18(17)22)10-19-27(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15-19,21-22H,5-6,9-12H2,1H3/t13-,15-,16+,17+,18-/m1/s1
InChIKeySUUZLIKQWMCFEM-FWEDZOCSSA-N
MW400.50 g/mol
LogP-0.44
Rot. Bonds8

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28961810) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28961810
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28N2O6S/c1-25-12-13-6-5-9-20(13)17-15(26-16(11-21)18(17)22)10-19-27(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15-19,21-22H,5-6,9-12H2,1H3/t13-,15-,16+,17+,18-/m1/s1
InChIKeySUUZLIKQWMCFEM-FWEDZOCSSA-N
XLogP-0.44
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide
CID 40777894
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961334
4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961374
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961551
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
CID 28961647
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 28962177
N-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75367097
N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75536674
N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75536677
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961288
4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961358
4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961548

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide (CID 28961810) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide is COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is SUUZLIKQWMCFEM-FWEDZOCSSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-25-12-13-6-5-9-20(13)17-15(26-16(11-21)18(17)22)10-19-27(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15-19,21-22H,5-6,9-12H2,1H3/t13-,15-,16+,17+,18-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 400.50 g/mol, XLogP of -0.44, 8 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)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28961810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).