5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C12H17F3N2O3S — CID 63824976

IUPAC5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCCOCC(F)(F)F)c1C
InChIInChI=1S/C12H17F3N2O3S/c1-8-5-10(16)6-11(9(8)2)21(18,19)17-3-4-20-7-12(13,14)15/h5-6,17H,3-4,7,16H2,1-2H3
InChIKeyGHFWSVPPIOZGFC-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.74
Rot. Bonds6

About 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 63824976) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID63824976
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCCOCC(F)(F)F)c1C
InChIInChI=1S/C12H17F3N2O3S/c1-8-5-10(16)6-11(9(8)2)21(18,19)17-3-4-20-7-12(13,14)15/h5-6,17H,3-4,7,16H2,1-2H3
InChIKeyGHFWSVPPIOZGFC-UHFFFAOYSA-N
XLogP1.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 63824976) is 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCCOCC(F)(F)F)c1C.
What is the InChIKey of 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is GHFWSVPPIOZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-8-5-10(16)6-11(9(8)2)21(18,19)17-3-4-20-7-12(13,14)15/h5-6,17H,3-4,7,16H2,1-2H3.
What are the key properties of 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 63824976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).