3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid

C16H21NO6S — CID 18705173

IUPAC3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OC1CCCCC1
InChIInChI=1S/C16H21NO6S/c18-11-12(10-16(19)20)17-24(21,22)15-9-5-4-8-14(15)23-13-6-2-1-3-7-13/h4-5,8-9,11-13,17H,1-3,6-7,10H2,(H,19,20)
InChIKeyKFPTXTJOUJUPAJ-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.72
Rot. Bonds8

About 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid

3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 18705173) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID18705173
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OC1CCCCC1
InChIInChI=1S/C16H21NO6S/c18-11-12(10-16(19)20)17-24(21,22)15-9-5-4-8-14(15)23-13-6-2-1-3-7-13/h4-5,8-9,11-13,17H,1-3,6-7,10H2,(H,19,20)
InChIKeyKFPTXTJOUJUPAJ-UHFFFAOYSA-N
XLogP1.72
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 15888286
(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 15888284
(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid
CID 87952568
3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride
CID 160734436
tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate
CID 87956759
3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 22504147
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CID 67331328
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
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CID 4983511
3-(2-cyclohexyloxyanilino)propane-1,2-diol
CID 168596583
cycloheptyl 2-anilinoacetate
CID 61303915
methyl 2-cyclohexyloxybenzoate
CID 11345342

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid (CID 18705173) is 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid is O=CC(CC(=O)O)NS(=O)(=O)c1ccccc1OC1CCCCC1.
What is the InChIKey of 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is KFPTXTJOUJUPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c18-11-12(10-16(19)20)17-24(21,22)15-9-5-4-8-14(15)23-13-6-2-1-3-7-13/h4-5,8-9,11-13,17H,1-3,6-7,10H2,(H,19,20).
What are the key properties of 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid?
3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 355.41 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18705173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).