3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C12H17F3N2O3S — CID 106064650

IUPAC3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1CN
InChIInChI=1S/C12H17F3N2O3S/c1-9-2-3-11(6-10(9)7-16)21(18,19)17-4-5-20-8-12(13,14)15/h2-3,6,17H,4-5,7-8,16H2,1H3
InChIKeyJGIJQMCXRIVCGT-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.31
Rot. Bonds7

About 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 106064650) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID106064650
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1CN
InChIInChI=1S/C12H17F3N2O3S/c1-9-2-3-11(6-10(9)7-16)21(18,19)17-4-5-20-8-12(13,14)15/h2-3,6,17H,4-5,7-8,16H2,1H3
InChIKeyJGIJQMCXRIVCGT-UHFFFAOYSA-N
XLogP1.31
TPSA81.42 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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824969
3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 106000024
3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 116791887
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422169
4-(aminomethyl)-N-(2-methoxyethyl)-3-methylbenzenesulfonamide
CID 106919075
3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 28716684
3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide
CID 106091014
4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide
CID 106919050
3-(aminomethyl)-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 106023385
3-(aminomethyl)-4-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423936

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 106064650) is 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is JGIJQMCXRIVCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-9-2-3-11(6-10(9)7-16)21(18,19)17-4-5-20-8-12(13,14)15/h2-3,6,17H,4-5,7-8,16H2,1H3.
What are the key properties of 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 106064650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).