2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide

C19H21F3N2O3S2 — CID 132673780

IUPAC2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
SMILESCC(C(=O)NCCSc1ccccc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C19H21F3N2O3S2/c1-14(18(25)23-11-12-28-17-9-4-3-5-10-17)24(29(2,26)27)16-8-6-7-15(13-16)19(20,21)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)
InChIKeyXCDBIGFIOHOADZ-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.77
Rot. Bonds8

About 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide

2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide (PubChem CID 132673780) has the molecular formula C19H21F3N2O3S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide.

Molecular Properties

Compound Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
PubChem CID132673780
Molecular FormulaC19H21F3N2O3S2
Molecular Weight446.52 g/mol
Exact Mass446.09
IUPAC Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
SMILESCC(C(=O)NCCSc1ccccc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C19H21F3N2O3S2/c1-14(18(25)23-11-12-28-17-9-4-3-5-10-17)24(29(2,26)27)16-8-6-7-15(13-16)19(20,21)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)
InChIKeyXCDBIGFIOHOADZ-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.77
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

N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132664482
N-[2-(N-methylanilino)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132672841
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165316
2-(3-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 132663633
N-(2-methylsulfanylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132669487
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-propan-2-ylphenyl)propanamide
CID 132668310
(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
CID 7303925
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
N-[1-(4-methylsulfonylphenyl)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 133165717
(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100674278
2-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 132668719

Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide?
The IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide (CID 132673780) is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide.
What is the SMILES notation for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide?
The canonical SMILES for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide is CC(C(=O)NCCSc1ccccc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide?
The InChIKey is XCDBIGFIOHOADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S2/c1-14(18(25)23-11-12-28-17-9-4-3-5-10-17)24(29(2,26)27)16-8-6-7-15(13-16)19(20,21)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,25).
What are the key properties of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide?
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide has a molecular weight of 446.52 g/mol, XLogP of 3.77, 8 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-phenylsulfanylethyl)propanamide is sourced from PubChem (CID 132673780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).