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

C12H16F3NO4S — CID 3647019

IUPAC4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1C
InChIInChI=1S/C12H16F3NO4S/c1-9-7-10(3-4-11(9)19-2)21(17,18)16-5-6-20-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyXGNSHVINKPZDLK-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.86
Rot. Bonds7

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

4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 3647019) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID3647019
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC Name4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1C
InChIInChI=1S/C12H16F3NO4S/c1-9-7-10(3-4-11(9)19-2)21(17,18)16-5-6-20-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyXGNSHVINKPZDLK-UHFFFAOYSA-N
XLogP1.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 3647019) is 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is XGNSHVINKPZDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-9-7-10(3-4-11(9)19-2)21(17,18)16-5-6-20-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 327.32 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 3647019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).