4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide

C18H25F3N2O4S — CID 22567661

IUPAC4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide
SMILESCN(C1CCC(OCCCC(N)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O4S/c1-23(14-6-8-15(9-7-14)27-12-2-3-17(22)24)28(25,26)16-10-4-13(5-11-16)18(19,20)21/h4-5,10-11,14-15H,2-3,6-9,12H2,1H3,(H2,22,24)
InChIKeyVPOSEBBKRJWDBK-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.92
Rot. Bonds8

About 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide

4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide (PubChem CID 22567661) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide.

Molecular Properties

Compound Name4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide
PubChem CID22567661
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide
SMILESCN(C1CCC(OCCCC(N)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O4S/c1-23(14-6-8-15(9-7-14)27-12-2-3-17(22)24)28(25,26)16-10-4-13(5-11-16)18(19,20)21/h4-5,10-11,14-15H,2-3,6-9,12H2,1H3,(H2,22,24)
InChIKeyVPOSEBBKRJWDBK-UHFFFAOYSA-N
XLogP2.92
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide?
The IUPAC name of 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide (CID 22567661) is 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide.
What is the SMILES notation for 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide?
The canonical SMILES for 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide is CN(C1CCC(OCCCC(N)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide?
The InChIKey is VPOSEBBKRJWDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-23(14-6-8-15(9-7-14)27-12-2-3-17(22)24)28(25,26)16-10-4-13(5-11-16)18(19,20)21/h4-5,10-11,14-15H,2-3,6-9,12H2,1H3,(H2,22,24).
What are the key properties of 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide?
4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide has a molecular weight of 422.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide is sourced from PubChem (CID 22567661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).