[(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate

C19H22Cl2N2O5S — CID 171499228

IUPAC[(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate
SMILESCOc1ccc(CN2[C@H](COS(C)(=O)=O)COC[C@H]2c2cc(Cl)nc(Cl)c2)cc1
InChIInChI=1S/C19H22Cl2N2O5S/c1-26-16-5-3-13(4-6-16)9-23-15(11-28-29(2,24)25)10-27-12-17(23)14-7-18(20)22-19(21)8-14/h3-8,15,17H,9-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyDZZDOAOXHXZWEW-RDJZCZTQSA-N
MW461.37 g/mol
LogP3.32
Rot. Bonds7

About [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate

[(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate (PubChem CID 171499228) has the molecular formula C19H22Cl2N2O5S and a molecular weight of 461.37 g/mol. Its IUPAC name is [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate
PubChem CID171499228
Molecular FormulaC19H22Cl2N2O5S
Molecular Weight461.37 g/mol
Exact Mass460.06
IUPAC Name[(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate
SMILESCOc1ccc(CN2[C@H](COS(C)(=O)=O)COC[C@H]2c2cc(Cl)nc(Cl)c2)cc1
InChIInChI=1S/C19H22Cl2N2O5S/c1-26-16-5-3-13(4-6-16)9-23-15(11-28-29(2,24)25)10-27-12-17(23)14-7-18(20)22-19(21)8-14/h3-8,15,17H,9-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyDZZDOAOXHXZWEW-RDJZCZTQSA-N
XLogP3.32
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate (CID 171499228) is [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate is COc1ccc(CN2[C@H](COS(C)(=O)=O)COC[C@H]2c2cc(Cl)nc(Cl)c2)cc1.
What is the InChIKey of [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate?
The InChIKey is DZZDOAOXHXZWEW-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H22Cl2N2O5S/c1-26-16-5-3-13(4-6-16)9-23-15(11-28-29(2,24)25)10-27-12-17(23)14-7-18(20)22-19(21)8-14/h3-8,15,17H,9-12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate?
[(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate has a molecular weight of 461.37 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 171499228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).