N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide

C12H17F3N2O3S — CID 115302773

IUPACN-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCNCC(C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O3S/c1-9(7-16-2)8-17-21(18,19)11-5-3-10(4-6-11)20-12(13,14)15/h3-6,9,16-17H,7-8H2,1-2H3
InChIKeyXGMOTXWESPKXCL-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.72
Rot. Bonds7

About N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 115302773) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID115302773
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC NameN-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCNCC(C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O3S/c1-9(7-16-2)8-17-21(18,19)11-5-3-10(4-6-11)20-12(13,14)15/h3-6,9,16-17H,7-8H2,1-2H3
InChIKeyXGMOTXWESPKXCL-UHFFFAOYSA-N
XLogP1.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 55913500
N-[4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]phenyl]acetamide
CID 115302862
N-[(2R)-1-aminopropan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 104873326
N-(6-methylheptan-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154344
3,4-dimethoxy-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302868
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
N-propan-2-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 27648395
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 113282590

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 115302773) is N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide is CNCC(C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XGMOTXWESPKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-9(7-16-2)8-17-21(18,19)11-5-3-10(4-6-11)20-12(13,14)15/h3-6,9,16-17H,7-8H2,1-2H3.
What are the key properties of N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 115302773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).