2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid

C19H20F3NO4S — CID 141280162

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-18(2,3)16(17(24)25)23(28(26,27)15-10-5-4-6-11-15)14-9-7-8-13(12-14)19(20,21)22/h4-12,16H,1-3H3,(H,24,25)
InChIKeyGLACMTOHBWCXEK-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.40
Rot. Bonds5

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid (PubChem CID 141280162) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
PubChem CID141280162
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-18(2,3)16(17(24)25)23(28(26,27)15-10-5-4-6-11-15)14-9-7-8-13(12-14)19(20,21)22/h4-12,16H,1-3H3,(H,24,25)
InChIKeyGLACMTOHBWCXEK-UHFFFAOYSA-N
XLogP4.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid
CID 68898185
2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893228
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride
CID 50893138
(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 125045170
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylsulfanylphenyl)acetamide
CID 126268693
3-[1-cyclopropylethyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-N,N-dimethylbenzamide
CID 86807349
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304561
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
CID 81218082
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132664482
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94862279

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid (CID 141280162) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid?
The InChIKey is GLACMTOHBWCXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-18(2,3)16(17(24)25)23(28(26,27)15-10-5-4-6-11-15)14-9-7-8-13(12-14)19(20,21)22/h4-12,16H,1-3H3,(H,24,25).
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid has a molecular weight of 415.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 141280162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).