2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid

C23H25NO6S — CID 22464311

IUPAC2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2ccc(OCC#Cc3ccccc3)cc2)C(C(=O)O)C(C)(C)O1
InChIInChI=1S/C23H25NO6S/c1-17-16-24(21(22(25)26)23(2,3)30-17)31(27,28)20-13-11-19(12-14-20)29-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,15-16H2,1-3H3,(H,25,26)
InChIKeyTUPVMLIPPNSHHO-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.76
Rot. Bonds5

About 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid

2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid (PubChem CID 22464311) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid
PubChem CID22464311
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2ccc(OCC#Cc3ccccc3)cc2)C(C(=O)O)C(C)(C)O1
InChIInChI=1S/C23H25NO6S/c1-17-16-24(21(22(25)26)23(2,3)30-17)31(27,28)20-13-11-19(12-14-20)29-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,15-16H2,1-3H3,(H,25,26)
InChIKeyTUPVMLIPPNSHHO-UHFFFAOYSA-N
XLogP2.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid
CID 22464316
(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
[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
CID 87963227
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
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid
CID 22464286
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613006
4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612819
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid?
The IUPAC name of 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid (CID 22464311) is 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid?
The canonical SMILES for 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid is CC1CN(S(=O)(=O)c2ccc(OCC#Cc3ccccc3)cc2)C(C(=O)O)C(C)(C)O1.
What is the InChIKey of 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid?
The InChIKey is TUPVMLIPPNSHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-17-16-24(21(22(25)26)23(2,3)30-17)31(27,28)20-13-11-19(12-14-20)29-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,15-16H2,1-3H3,(H,25,26).
What are the key properties of 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid?
2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid is sourced from PubChem (CID 22464311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).