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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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).