N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide

C20H25ClN2O5S — CID 38026739

IUPACN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide
SMILESCN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O5S/c1-23(12-14-5-3-2-4-6-14)19-17(28-18(13-24)20(19)25)11-22-29(26,27)16-9-7-15(21)8-10-16/h2-10,17-20,22,24-25H,11-13H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKeyLIOVIZSJOAXEFB-FUMNGEBKSA-N
MW440.95 g/mol
LogP1.24
Rot. Bonds8

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

N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide (PubChem CID 38026739) has the molecular formula C20H25ClN2O5S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide
PubChem CID38026739
Molecular FormulaC20H25ClN2O5S
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC NameN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide
SMILESCN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O5S/c1-23(12-14-5-3-2-4-6-14)19-17(28-18(13-24)20(19)25)11-22-29(26,27)16-9-7-15(21)8-10-16/h2-10,17-20,22,24-25H,11-13H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKeyLIOVIZSJOAXEFB-FUMNGEBKSA-N
XLogP1.24
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 51.24
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)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide (CID 38026739) is N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide is CN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide?
The InChIKey is LIOVIZSJOAXEFB-FUMNGEBKSA-N. The full InChI is InChI=1S/C20H25ClN2O5S/c1-23(12-14-5-3-2-4-6-14)19-17(28-18(13-24)20(19)25)11-22-29(26,27)16-9-7-15(21)8-10-16/h2-10,17-20,22,24-25H,11-13H2,1H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide?
N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 1.24, 8 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)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 38026739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).