N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

C21H25ClN2O6S — CID 162805825

IUPACN-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25ClN2O6S/c1-24(13-14-5-3-2-4-6-14)19(25)11-17-20(26)21(27)18(30-17)12-23-31(28,29)16-9-7-15(22)8-10-16/h2-10,17-18,20-21,23,26-27H,11-13H2,1H3/t17-,18-,20+,21-/m1/s1
InChIKeyQHCURXJIOLXHJG-RMVXJAJNSA-N
MW468.96 g/mol
LogP1.16
Rot. Bonds8

About N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (PubChem CID 162805825) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
PubChem CID162805825
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC NameN-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25ClN2O6S/c1-24(13-14-5-3-2-4-6-14)19(25)11-17-20(26)21(27)18(30-17)12-23-31(28,29)16-9-7-15(22)8-10-16/h2-10,17-18,20-21,23,26-27H,11-13H2,1H3/t17-,18-,20+,21-/m1/s1
InChIKeyQHCURXJIOLXHJG-RMVXJAJNSA-N
XLogP1.16
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,3S,4S,5R)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 162809360
4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162809921
N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390203
2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162847941
N-benzyl-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 1329406
N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112992432
N-[(4-chlorophenyl)methyl]-N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26594048
2-[(2R,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163153303
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]benzenesulfonamide
CID 25390332
N-benzyl-2-[(2S,3R,4S,5S)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162828848
N-benzyl-3-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 17192390
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 163167916

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (CID 162805825) is N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The InChIKey is QHCURXJIOLXHJG-RMVXJAJNSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-24(13-14-5-3-2-4-6-14)19(25)11-17-20(26)21(27)18(30-17)12-23-31(28,29)16-9-7-15(22)8-10-16/h2-10,17-18,20-21,23,26-27H,11-13H2,1H3/t17-,18-,20+,21-/m1/s1.
What are the key properties of N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide has a molecular weight of 468.96 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is sourced from PubChem (CID 162805825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).