4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid

C20H27NO7S — CID 22464316

IUPAC4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid
SMILESCCC(O)C#CCOc1ccc(S(=O)(=O)N2CC(C)OC(C)(C)C2C(=O)O)cc1
InChIInChI=1S/C20H27NO7S/c1-5-15(22)7-6-12-27-16-8-10-17(11-9-16)29(25,26)21-13-14(2)28-20(3,4)18(21)19(23)24/h8-11,14-15,18,22H,5,12-13H2,1-4H3,(H,23,24)
InChIKeyXBXHMVYOGHTEOW-UHFFFAOYSA-N
MW425.50 g/mol
LogP1.48
Rot. Bonds6

About 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid

4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid (PubChem CID 22464316) has the molecular formula C20H27NO7S and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid
PubChem CID22464316
Molecular FormulaC20H27NO7S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Name4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid
SMILESCCC(O)C#CCOc1ccc(S(=O)(=O)N2CC(C)OC(C)(C)C2C(=O)O)cc1
InChIInChI=1S/C20H27NO7S/c1-5-15(22)7-6-12-27-16-8-10-17(11-9-16)29(25,26)21-13-14(2)28-20(3,4)18(21)19(23)24/h8-11,14-15,18,22H,5,12-13H2,1-4H3,(H,23,24)
InChIKeyXBXHMVYOGHTEOW-UHFFFAOYSA-N
XLogP1.48
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid
CID 22464311
(3R,6S)-N-hydroxy-2,2,6-trimethyl-4-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]sulfonylmorpholine-3-carboxamide
CID 57264071
N-hydroxy-2,2,6-trimethyl-4-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]sulfonylmorpholine-3-carboxamide
CID 76501215
methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
CID 57123135
methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
CID 12016687
5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 22464233
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid
CID 22464286
[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
CID 87963227
(3aS,4R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58612330
(3aS,6R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 58612347
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid?
The IUPAC name of 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid (CID 22464316) is 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid?
The canonical SMILES for 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid is CCC(O)C#CCOc1ccc(S(=O)(=O)N2CC(C)OC(C)(C)C2C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid?
The InChIKey is XBXHMVYOGHTEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7S/c1-5-15(22)7-6-12-27-16-8-10-17(11-9-16)29(25,26)21-13-14(2)28-20(3,4)18(21)19(23)24/h8-11,14-15,18,22H,5,12-13H2,1-4H3,(H,23,24).
What are the key properties of 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid?
4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid has a molecular weight of 425.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid is sourced from PubChem (CID 22464316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).