[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate

C21H27NO5S — CID 176925311

IUPAC[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC[C@H]2C)cc1
InChIInChI=1S/C21H27NO5S/c1-16-4-10-21(11-5-16)28(23,24)27-15-20-13-22(17(2)14-26-20)12-18-6-8-19(25-3)9-7-18/h4-11,17,20H,12-15H2,1-3H3/t17-,20+/m1/s1
InChIKeyJSMCVUQGROHLGU-XLIONFOSSA-N
MW405.52 g/mol
LogP3.00
Rot. Bonds7

About [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate

[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 176925311) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID176925311
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC[C@H]2C)cc1
InChIInChI=1S/C21H27NO5S/c1-16-4-10-21(11-5-16)28(23,24)27-15-20-13-22(17(2)14-26-20)12-18-6-8-19(25-3)9-7-18/h4-11,17,20H,12-15H2,1-3H3/t17-,20+/m1/s1
InChIKeyJSMCVUQGROHLGU-XLIONFOSSA-N
XLogP3.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
CID 11234300
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367788
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
4-[(4-methoxyphenyl)methyl]-3-methylmorpholine
CID 67042011
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
CID 157192430
4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenol
CID 81219785
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate (CID 176925311) is [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate is COc1ccc(CN2C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC[C@H]2C)cc1.
What is the InChIKey of [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JSMCVUQGROHLGU-XLIONFOSSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-16-4-10-21(11-5-16)28(23,24)27-15-20-13-22(17(2)14-26-20)12-18-6-8-19(25-3)9-7-18/h4-11,17,20H,12-15H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 405.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 176925311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).