3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide

C16H23F3N2O4S — CID 91556991

IUPAC3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide
SMILESCCS(=O)(=O)c1ccc(NCCOC(F)(F)F)c(CC(C)(C)C(N)=O)c1
InChIInChI=1S/C16H23F3N2O4S/c1-4-26(23,24)12-5-6-13(21-7-8-25-16(17,18)19)11(9-12)10-15(2,3)14(20)22/h5-6,9,21H,4,7-8,10H2,1-3H3,(H2,20,22)
InChIKeyZSWCTWDNUYPHNY-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.48
Rot. Bonds9

About 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide

3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide (PubChem CID 91556991) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide
PubChem CID91556991
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Name3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide
SMILESCCS(=O)(=O)c1ccc(NCCOC(F)(F)F)c(CC(C)(C)C(N)=O)c1
InChIInChI=1S/C16H23F3N2O4S/c1-4-26(23,24)12-5-6-13(21-7-8-25-16(17,18)19)11(9-12)10-15(2,3)14(20)22/h5-6,9,21H,4,7-8,10H2,1-3H3,(H2,20,22)
InChIKeyZSWCTWDNUYPHNY-UHFFFAOYSA-N
XLogP2.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide (CID 91556991) is 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide is CCS(=O)(=O)c1ccc(NCCOC(F)(F)F)c(CC(C)(C)C(N)=O)c1.
What is the InChIKey of 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide?
The InChIKey is ZSWCTWDNUYPHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O4S/c1-4-26(23,24)12-5-6-13(21-7-8-25-16(17,18)19)11(9-12)10-15(2,3)14(20)22/h5-6,9,21H,4,7-8,10H2,1-3H3,(H2,20,22).
What are the key properties of 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide?
3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 396.43 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethylsulfonyl-2-[2-(trifluoromethoxy)ethylamino]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 91556991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).