4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide

C26H32F3NO6S — CID 58623260

IUPAC4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide
SMILESCOCCC(C(=O)NOC1CCCCO1)S(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H32F3NO6S/c1-34-18-15-23(25(31)30-36-24-6-2-3-17-35-24)37(32,33)22-13-11-21(12-14-22)20-9-7-19(8-10-20)5-4-16-26(27,28)29/h7-14,23-24H,2-6,15-18H2,1H3,(H,30,31)
InChIKeyWTLWPPGJGQJDPW-UHFFFAOYSA-N
MW543.60 g/mol
LogP4.99
Rot. Bonds12

About 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide

4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide (PubChem CID 58623260) has the molecular formula C26H32F3NO6S and a molecular weight of 543.60 g/mol. Its IUPAC name is 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide.

Molecular Properties

Compound Name4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide
PubChem CID58623260
Molecular FormulaC26H32F3NO6S
Molecular Weight543.60 g/mol
Exact Mass543.19
IUPAC Name4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide
SMILESCOCCC(C(=O)NOC1CCCCO1)S(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H32F3NO6S/c1-34-18-15-23(25(31)30-36-24-6-2-3-17-35-24)37(32,33)22-13-11-21(12-14-22)20-9-7-19(8-10-20)5-4-16-26(27,28)29/h7-14,23-24H,2-6,15-18H2,1H3,(H,30,31)
InChIKeyWTLWPPGJGQJDPW-UHFFFAOYSA-N
XLogP4.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide?
The IUPAC name of 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide (CID 58623260) is 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide.
What is the SMILES notation for 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide?
The canonical SMILES for 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide is COCCC(C(=O)NOC1CCCCO1)S(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide?
The InChIKey is WTLWPPGJGQJDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO6S/c1-34-18-15-23(25(31)30-36-24-6-2-3-17-35-24)37(32,33)22-13-11-21(12-14-22)20-9-7-19(8-10-20)5-4-16-26(27,28)29/h7-14,23-24H,2-6,15-18H2,1H3,(H,30,31).
What are the key properties of 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide?
4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide has a molecular weight of 543.60 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(oxan-2-yloxy)-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanamide is sourced from PubChem (CID 58623260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).