[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate

C23H29NO6S2 — CID 10672351

IUPAC[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
SMILESCC1=CC[C@H](COS(C)(=O)=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H29NO6S2/c1-18-9-13-22(14-10-18)32(27,28)24-21(16-30-31(3,25)26)12-11-19(2)23(24)17-29-15-20-7-5-4-6-8-20/h4-11,13-14,21,23H,12,15-17H2,1-3H3/t21-,23-/m1/s1
InChIKeyLVPDDMSQLVKKSZ-FYYLOGMGSA-N
MW479.62 g/mol
LogP3.27
Rot. Bonds9

About [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate

[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate (PubChem CID 10672351) has the molecular formula C23H29NO6S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
PubChem CID10672351
Molecular FormulaC23H29NO6S2
Molecular Weight479.62 g/mol
Exact Mass479.14
IUPAC Name[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
SMILESCC1=CC[C@H](COS(C)(=O)=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H29NO6S2/c1-18-9-13-22(14-10-18)32(27,28)24-21(16-30-31(3,25)26)12-11-19(2)23(24)17-29-15-20-7-5-4-6-8-20/h4-11,13-14,21,23H,12,15-17H2,1-3H3/t21-,23-/m1/s1
InChIKeyLVPDDMSQLVKKSZ-FYYLOGMGSA-N
XLogP3.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
CID 101360457
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
CID 44607494
(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 10841100
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide
CID 10744964

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate (CID 10672351) is [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate is CC1=CC[C@H](COS(C)(=O)=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate?
The InChIKey is LVPDDMSQLVKKSZ-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H29NO6S2/c1-18-9-13-22(14-10-18)32(27,28)24-21(16-30-31(3,25)26)12-11-19(2)23(24)17-29-15-20-7-5-4-6-8-20/h4-11,13-14,21,23H,12,15-17H2,1-3H3/t21-,23-/m1/s1.
What are the key properties of [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate?
[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate has a molecular weight of 479.62 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 10672351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).