4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide

C13H19F3N2O2S — CID 133321695

IUPAC4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCC(C)CN(C)c1ccc(S(N)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-4-9(2)8-18(3)12-6-5-10(21(17,19)20)7-11(12)13(14,15)16/h5-7,9H,4,8H2,1-3H3,(H2,17,19,20)
InChIKeyKBKHRGPIRKEERN-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.84
Rot. Bonds5

About 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide

4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 133321695) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID133321695
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCC(C)CN(C)c1ccc(S(N)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-4-9(2)8-18(3)12-6-5-10(21(17,19)20)7-11(12)13(14,15)16/h5-7,9H,4,8H2,1-3H3,(H2,17,19,20)
InChIKeyKBKHRGPIRKEERN-UHFFFAOYSA-N
XLogP2.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(2-methylbutyl)amino]-5-sulfamoylbenzoic acid
CID 43296175
4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
CID 133339171
1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382637
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-(trifluoromethyl)benzenesulfonamide
CID 154735971
2-[N-methyl-4-sulfamoyl-2-(trifluoromethyl)anilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 133359127
3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 61429947
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
5-amino-2-methyl-3-[methyl(2-methylbutyl)amino]benzenesulfonamide
CID 79896823
4-sulfamoyl-2-(trifluoromethyl)benzenesulfonyl chloride
CID 154168483
4-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-3-nitrobenzenesulfonamide
CID 55865859
3-(2-amino-N-methyl-4-sulfamoylanilino)-N,2-dimethylpropanamide
CID 106914323
2-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
CID 43314003

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide (CID 133321695) is 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide is CCC(C)CN(C)c1ccc(S(N)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KBKHRGPIRKEERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-4-9(2)8-18(3)12-6-5-10(21(17,19)20)7-11(12)13(14,15)16/h5-7,9H,4,8H2,1-3H3,(H2,17,19,20).
What are the key properties of 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide?
4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133321695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).