4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

C26H26F3NO4S — CID 159818443

IUPAC4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCCCCc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H26F3NO4S/c1-3-4-7-19-16-20(23(31)15-18-10-13-25(17(2)14-18)35(30,32)33)11-12-21(19)22-8-5-6-9-24(22)34-26(27,28)29/h5-6,8-14,16H,3-4,7,15H2,1-2H3,(H2,30,32,33)
InChIKeyNLXQBUUGWOBUAJ-UHFFFAOYSA-N
MW505.56 g/mol
LogP5.98
Rot. Bonds9

About 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (PubChem CID 159818443) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
PubChem CID159818443
Molecular FormulaC26H26F3NO4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC Name4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCCCCc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H26F3NO4S/c1-3-4-7-19-16-20(23(31)15-18-10-13-25(17(2)14-18)35(30,32)33)11-12-21(19)22-8-5-6-9-24(22)34-26(27,28)29/h5-6,8-14,16H,3-4,7,15H2,1-2H3,(H2,30,32,33)
InChIKeyNLXQBUUGWOBUAJ-UHFFFAOYSA-N
XLogP5.98
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide with MolForge

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Related Compounds

4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
CID 161282429
4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
2-chloro-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 134625852
[2-(2-chlorophenyl)-6-sulfamoyl-3-(trifluoromethoxy)phenyl] pentanoate
CID 174236132
2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 115736451
4-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 18629047
5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 16768581
5-chloro-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 103694050
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
2-(4-ethylsulfonylphenyl)-2-hydroxy-N-[3-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 144540017

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (CID 159818443) is 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is CCCCc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The InChIKey is NLXQBUUGWOBUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-3-4-7-19-16-20(23(31)15-18-10-13-25(17(2)14-18)35(30,32)33)11-12-21(19)22-8-5-6-9-24(22)34-26(27,28)29/h5-6,8-14,16H,3-4,7,15H2,1-2H3,(H2,30,32,33).
What are the key properties of 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide has a molecular weight of 505.56 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 159818443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).