4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide

C18H21F3N2O2S2 — CID 133329341

IUPAC4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)Sc1ccc(C(C)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H21F3N2O2S2/c1-11(2)26-15-7-4-13(5-8-15)12(3)23-14-6-9-17(27(22,24)25)16(10-14)18(19,20)21/h4-12,23H,1-3H3,(H2,22,24,25)
InChIKeyKPIRGRNTWPKBPC-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.03
Rot. Bonds6

About 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide

4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133329341) has the molecular formula C18H21F3N2O2S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133329341
Molecular FormulaC18H21F3N2O2S2
Molecular Weight418.51 g/mol
Exact Mass418.10
IUPAC Name4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)Sc1ccc(C(C)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H21F3N2O2S2/c1-11(2)26-15-7-4-13(5-8-15)12(3)23-14-6-9-17(27(22,24)25)16(10-14)18(19,20)21/h4-12,23H,1-3H3,(H2,22,24,25)
InChIKeyKPIRGRNTWPKBPC-UHFFFAOYSA-N
XLogP5.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,5-dimethylhexan-2-ylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133339931
(2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
CID 122049439
N-phenyl-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanamide
CID 133339349
4-(3-morpholin-4-ylbutan-2-ylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133329434
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 43680401
4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340008
4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
CID 133339413
4-[2-(3-methylphenyl)propylamino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340231
5-[1-(4-bromophenyl)ethylamino]-2-methylbenzenesulfonamide
CID 43105910
4-[1-(2,4-difluorophenyl)propylamino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340002
2-amino-4-(1-pyridin-4-ylethylamino)benzenesulfonamide
CID 79467494
4-fluoro-N-[1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 63455967

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide (CID 133329341) is 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide is CC(C)Sc1ccc(C(C)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KPIRGRNTWPKBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S2/c1-11(2)26-15-7-4-13(5-8-15)12(3)23-14-6-9-17(27(22,24)25)16(10-14)18(19,20)21/h4-12,23H,1-3H3,(H2,22,24,25).
What are the key properties of 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide?
4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133329341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).