methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate

C16H23NO6S — CID 53382592

IUPACmethyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1
InChIInChI=1S/C16H23NO6S/c1-11-3-6-13(7-4-11)24(20,21)17-14-8-5-12(9-16(19)22-2)23-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14-,15-/m1/s1
InChIKeyASNTVSJBKFGWNM-BPLDGKMQSA-N
MW357.43 g/mol
LogP0.74
Rot. Bonds6

About methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate

methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate (PubChem CID 53382592) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate
PubChem CID53382592
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Namemethyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1
InChIInChI=1S/C16H23NO6S/c1-11-3-6-13(7-4-11)24(20,21)17-14-8-5-12(9-16(19)22-2)23-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14-,15-/m1/s1
InChIKeyASNTVSJBKFGWNM-BPLDGKMQSA-N
XLogP0.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate with MolForge

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Related Compounds

N-[(3R,4S,5Z,11R,12S)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadec-5-en-3-yl]-4-methylbenzenesulfonamide
CID 16758327
4-methyl-N-(16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023259
4-methyl-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023387
2-[(2S,5S,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester
CID 53382571
methyl 2-[(2S,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382589
methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382614
methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10882612
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640172
N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide
CID 54640994
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
methyl 2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382558
methyl 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382576

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate (CID 53382592) is methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate?
The InChIKey is ASNTVSJBKFGWNM-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-11-3-6-13(7-4-11)24(20,21)17-14-8-5-12(9-16(19)22-2)23-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14-,15-/m1/s1.
What are the key properties of methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate?
methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate has a molecular weight of 357.43 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate is sourced from PubChem (CID 53382592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).