2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide

C22H27F3N2O4S — CID 133165316

IUPAC2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
SMILESCC(C)c1ccccc1OCCNC(=O)C(C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C22H27F3N2O4S/c1-15(2)19-10-5-6-11-20(19)31-13-12-26-21(28)16(3)27(32(4,29)30)18-9-7-8-17(14-18)22(23,24)25/h5-11,14-16H,12-13H2,1-4H3,(H,26,28)
InChIKeyNWWIESHEKKYALG-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.18
Rot. Bonds9

About 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide

2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide (PubChem CID 133165316) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
PubChem CID133165316
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
SMILESCC(C)c1ccccc1OCCNC(=O)C(C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C22H27F3N2O4S/c1-15(2)19-10-5-6-11-20(19)31-13-12-26-21(28)16(3)27(32(4,29)30)18-9-7-8-17(14-18)22(23,24)25/h5-11,14-16H,12-13H2,1-4H3,(H,26,28)
InChIKeyNWWIESHEKKYALG-UHFFFAOYSA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.18
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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Related Compounds

2-(4-methyl-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165223
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-propan-2-ylphenyl)propanamide
CID 132668310
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132664482
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
CID 132673780
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165321
N-[2-(N-methylanilino)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132672841
N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165258
2-(3-chloro-N-methylsulfonylanilino)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220477
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133185468
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133165887
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165892

Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide?
The IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide (CID 133165316) is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide is CC(C)c1ccccc1OCCNC(=O)C(C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide?
The InChIKey is NWWIESHEKKYALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/c1-15(2)19-10-5-6-11-20(19)31-13-12-26-21(28)16(3)27(32(4,29)30)18-9-7-8-17(14-18)22(23,24)25/h5-11,14-16H,12-13H2,1-4H3,(H,26,28).
What are the key properties of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide?
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide has a molecular weight of 472.53 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide is sourced from PubChem (CID 133165316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).