3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C11H14F4N2O3S — CID 116791887

IUPAC3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCOCC(F)(F)F)cc1F
InChIInChI=1S/C11H14F4N2O3S/c1-7-9(12)4-8(5-10(7)16)21(18,19)17-2-3-20-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyOHPINXQHBYQXDA-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.57
Rot. Bonds6

About 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 116791887) has the molecular formula C11H14F4N2O3S and a molecular weight of 330.30 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID116791887
Molecular FormulaC11H14F4N2O3S
Molecular Weight330.30 g/mol
Exact Mass330.07
IUPAC Name3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCOCC(F)(F)F)cc1F
InChIInChI=1S/C11H14F4N2O3S/c1-7-9(12)4-8(5-10(7)16)21(18,19)17-2-3-20-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyOHPINXQHBYQXDA-UHFFFAOYSA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.57
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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Related Compounds

3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzenesulfonamide
CID 116791811
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681
3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824969
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-N-[2-(dimethylsulfamoyl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106333627
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 116791774
N-[2-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 116791512

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 116791887) is 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCCOCC(F)(F)F)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is OHPINXQHBYQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O3S/c1-7-9(12)4-8(5-10(7)16)21(18,19)17-2-3-20-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 330.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 116791887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).