3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide

C11H17FN2O3S — CID 43577711

IUPAC3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCO)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H17FN2O3S/c1-8(2)14(5-6-15)18(16,17)9-3-4-10(12)11(13)7-9/h3-4,7-8,15H,5-6,13H2,1-2H3
InChIKeyAKZDFMVIYJSDDW-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.80
Rot. Bonds5

About 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide

3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 43577711) has the molecular formula C11H17FN2O3S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID43577711
Molecular FormulaC11H17FN2O3S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCO)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H17FN2O3S/c1-8(2)14(5-6-15)18(16,17)9-3-4-10(12)11(13)7-9/h3-4,7-8,15H,5-6,13H2,1-2H3
InChIKeyAKZDFMVIYJSDDW-UHFFFAOYSA-N
XLogP0.80
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.80
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-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 43577711) is 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCO)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AKZDFMVIYJSDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3S/c1-8(2)14(5-6-15)18(16,17)9-3-4-10(12)11(13)7-9/h3-4,7-8,15H,5-6,13H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 276.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43577711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).