[4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate

C17H19BrN2O4S — CID 175152836

IUPAC[4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CN(c3cc(Br)ccn3)CCO2)c(C)c1
InChIInChI=1S/C17H19BrN2O4S/c1-12-3-4-15(13(2)9-12)25(21,22)24-17-11-20(7-8-23-17)16-10-14(18)5-6-19-16/h3-6,9-10,17H,7-8,11H2,1-2H3
InChIKeyIAFIELBEPDMWRT-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.03
Rot. Bonds4

About [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate

[4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate (PubChem CID 175152836) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate
PubChem CID175152836
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name[4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CN(c3cc(Br)ccn3)CCO2)c(C)c1
InChIInChI=1S/C17H19BrN2O4S/c1-12-3-4-15(13(2)9-12)25(21,22)24-17-11-20(7-8-23-17)16-10-14(18)5-6-19-16/h3-6,9-10,17H,7-8,11H2,1-2H3
InChIKeyIAFIELBEPDMWRT-UHFFFAOYSA-N
XLogP3.03
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.03
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

2-(bromomethyl)-4-(4-methyl-2-pyridinyl)morpholine
CID 81211013
[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate
CID 175376418
4-bromo-2-(3-methylazetidin-1-yl)pyridine
CID 102820786
4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935
cyclohexyl 2,4-dimethylbenzenesulfonate
CID 139894293
2,4-dimethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzenesulfonamide
CID 90621458
2,4-dimethyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 36583669
3-[2-(2-fluoromorpholin-4-yl)-4-pyridinyl]-4-methylaniline
CID 174762954
[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
CID 87696669
3-(4-bromo-2-pyridinyl)-1,3-oxazinane
CID 146474477
(2S)-2-methyl-4-(4-methyl-2-pyridinyl)-1-methylsulfonylpiperazine
CID 91647017
2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride
CID 176654442

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate?
The IUPAC name of [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate (CID 175152836) is [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate?
The canonical SMILES for [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CN(c3cc(Br)ccn3)CCO2)c(C)c1.
What is the InChIKey of [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate?
The InChIKey is IAFIELBEPDMWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c1-12-3-4-15(13(2)9-12)25(21,22)24-17-11-20(7-8-23-17)16-10-14(18)5-6-19-16/h3-6,9-10,17H,7-8,11H2,1-2H3.
What are the key properties of [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate?
[4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate has a molecular weight of 427.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-pyridinyl)morpholin-2-yl] 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 175152836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).