N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide

C19H26N2O5S2 — CID 28962175

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1cccs1
InChIInChI=1S/C19H26N2O5S2/c1-21(10-9-14-6-3-2-4-7-14)18-15(26-16(13-22)19(18)23)12-20-28(24,25)17-8-5-11-27-17/h2-8,11,15-16,18-20,22-23H,9-10,12-13H2,1H3/t15-,16+,18+,19-/m1/s1
InChIKeyNOAZZZVHZSQHEF-KCITZHQASA-N
MW426.56 g/mol
LogP0.69
Rot. Bonds9

About N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 28962175) has the molecular formula C19H26N2O5S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID28962175
Molecular FormulaC19H26N2O5S2
Molecular Weight426.56 g/mol
Exact Mass426.13
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1cccs1
InChIInChI=1S/C19H26N2O5S2/c1-21(10-9-14-6-3-2-4-7-14)18-15(26-16(13-22)19(18)23)12-20-28(24,25)17-8-5-11-27-17/h2-8,11,15-16,18-20,22-23H,9-10,12-13H2,1H3/t15-,16+,18+,19-/m1/s1
InChIKeyNOAZZZVHZSQHEF-KCITZHQASA-N
XLogP0.69
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide (CID 28962175) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide is CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1cccs1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is NOAZZZVHZSQHEF-KCITZHQASA-N. The full InChI is InChI=1S/C19H26N2O5S2/c1-21(10-9-14-6-3-2-4-7-14)18-15(26-16(13-22)19(18)23)12-20-28(24,25)17-8-5-11-27-17/h2-8,11,15-16,18-20,22-23H,9-10,12-13H2,1H3/t15-,16+,18+,19-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 426.56 g/mol, XLogP of 0.69, 9 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-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 28962175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).