4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

C23H19ClF3NO3S — CID 159492435

IUPAC4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CCl)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C23H19ClF3NO3S/c1-14-10-15(6-9-22(14)32(28,30)31)11-21(29)16-7-8-18(17(12-16)13-24)19-4-2-3-5-20(19)23(25,26)27/h2-10,12H,11,13H2,1H3,(H2,28,30,31)
InChIKeyLYJBHWXIPMCQAL-UHFFFAOYSA-N
MW481.92 g/mol
LogP5.49
Rot. Bonds6

About 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (PubChem CID 159492435) has the molecular formula C23H19ClF3NO3S and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
PubChem CID159492435
Molecular FormulaC23H19ClF3NO3S
Molecular Weight481.92 g/mol
Exact Mass481.07
IUPAC Name4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CCl)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C23H19ClF3NO3S/c1-14-10-15(6-9-22(14)32(28,30)31)11-21(29)16-7-8-18(17(12-16)13-24)19-4-2-3-5-20(19)23(25,26)27/h2-10,12H,11,13H2,1H3,(H2,28,30,31)
InChIKeyLYJBHWXIPMCQAL-UHFFFAOYSA-N
XLogP5.49
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (CID 159492435) is 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is Cc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CCl)c2)ccc1S(N)(=O)=O.
What is the InChIKey of 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The InChIKey is LYJBHWXIPMCQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO3S/c1-14-10-15(6-9-22(14)32(28,30)31)11-21(29)16-7-8-18(17(12-16)13-24)19-4-2-3-5-20(19)23(25,26)27/h2-10,12H,11,13H2,1H3,(H2,28,30,31).
What are the key properties of 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide has a molecular weight of 481.92 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(chloromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 159492435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).