4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride

C16H19ClN2O3S — CID 71340157

IUPAC4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride
SMILESCc1ccc(S(=O)(=O)[n+]2ccc(N3CCOCC3)cc2)cc1.[Cl-]
InChIInChI=1S/C16H19N2O3S.ClH/c1-14-2-4-16(5-3-14)22(19,20)18-8-6-15(7-9-18)17-10-12-21-13-11-17;/h2-9H,10-13H2,1H3;1H/q+1;/p-1
InChIKeyFLRRBOAUCCGRAI-UHFFFAOYSA-M
MW354.86 g/mol
LogP-1.64
Rot. Bonds3

About 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride

4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride (PubChem CID 71340157) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride
PubChem CID71340157
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride
SMILESCc1ccc(S(=O)(=O)[n+]2ccc(N3CCOCC3)cc2)cc1.[Cl-]
InChIInChI=1S/C16H19N2O3S.ClH/c1-14-2-4-16(5-3-14)22(19,20)18-8-6-15(7-9-18)17-10-12-21-13-11-17;/h2-9H,10-13H2,1H3;1H/q+1;/p-1
InChIKeyFLRRBOAUCCGRAI-UHFFFAOYSA-M
XLogP-1.64
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370241
ethane;(4-methylphenyl)-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazene
CID 157373423
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-methylbenzenesulfonamide
CID 113092748
(NZ)-4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5450853
4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 1187091
bis(4-methylbenzenesulfonic acid);oxane
CID 173435913
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
CID 118537751
N-(2-fluoropropyl)-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 46939268

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride (CID 71340157) is 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride is Cc1ccc(S(=O)(=O)[n+]2ccc(N3CCOCC3)cc2)cc1.[Cl-].
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride?
The InChIKey is FLRRBOAUCCGRAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O3S.ClH/c1-14-2-4-16(5-3-14)22(19,20)18-8-6-15(7-9-18)17-10-12-21-13-11-17;/h2-9H,10-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride?
4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride has a molecular weight of 354.86 g/mol, XLogP of -1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride is sourced from PubChem (CID 71340157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).