3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C9H11F3N2O3S — CID 43382810

IUPAC3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(N)c1
InChIInChI=1S/C9H11F3N2O3S/c1-14-18(15,16)6-2-3-8(7(13)4-6)17-5-9(10,11)12/h2-4,14H,5,13H2,1H3
InChIKeyAWWJQWXSWOWSQP-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.12
Rot. Bonds4

About 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 43382810) has the molecular formula C9H11F3N2O3S and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID43382810
Molecular FormulaC9H11F3N2O3S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Name3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(N)c1
InChIInChI=1S/C9H11F3N2O3S/c1-14-18(15,16)6-2-3-8(7(13)4-6)17-5-9(10,11)12/h2-4,14H,5,13H2,1H3
InChIKeyAWWJQWXSWOWSQP-UHFFFAOYSA-N
XLogP1.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 43382810) is 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is AWWJQWXSWOWSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S/c1-14-18(15,16)6-2-3-8(7(13)4-6)17-5-9(10,11)12/h2-4,14H,5,13H2,1H3.
What are the key properties of 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 284.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 43382810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).