4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid

C11H18F3NO4S — CID 122067603

IUPAC4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO4S/c12-11(13,14)8-3-5-9(6-4-8)20(18,19)15-7-1-2-10(16)17/h8-9,15H,1-7H2,(H,16,17)
InChIKeyNOQLHCLGSVOYSU-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.89
Rot. Bonds6

About 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid

4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid (PubChem CID 122067603) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid
PubChem CID122067603
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO4S/c12-11(13,14)8-3-5-9(6-4-8)20(18,19)15-7-1-2-10(16)17/h8-9,15H,1-7H2,(H,16,17)
InChIKeyNOQLHCLGSVOYSU-UHFFFAOYSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[m-(Trifluoromethyl)phenylsulfonylamino]propionic acid
CID 175646582
4-[[3-(Trifluoromethyl)cyclohexyl]sulfamoyl]butanoic acid
CID 43715481
3-[[3-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 43715482
4-[[4-(Trifluoromethyl)cyclohexyl]sulfamoyl]butanoic acid
CID 43715749
3-[[4-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 43715750
4-[[2-(Trifluoromethyl)cyclohexyl]sulfamoyl]butanoic acid
CID 43715767
3-[[2-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 43715768
2-[[4-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 61454921
2-[[2-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 61454963
2-[[3-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 61455205
2-[(4,4,4-Trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 83048018
2-Methyl-4-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067808

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid (CID 122067603) is 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid is O=C(O)CCCNS(=O)(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid?
The InChIKey is NOQLHCLGSVOYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c12-11(13,14)8-3-5-9(6-4-8)20(18,19)15-7-1-2-10(16)17/h8-9,15H,1-7H2,(H,16,17).
What are the key properties of 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid?
4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid has a molecular weight of 317.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)cyclohexyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 122067603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).