5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide

C9H12ClFN2O2S — CID 43256922

IUPAC5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C9H12ClFN2O2S/c1-5(2)13-16(14,15)8-4-6(12)3-7(10)9(8)11/h3-5,13H,12H2,1-2H3
InChIKeyNKZRHZITQCXDIU-UHFFFAOYSA-N
MW266.72 g/mol
LogP1.75
Rot. Bonds3

About 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide

5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 43256922) has the molecular formula C9H12ClFN2O2S and a molecular weight of 266.72 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID43256922
Molecular FormulaC9H12ClFN2O2S
Molecular Weight266.72 g/mol
Exact Mass266.03
IUPAC Name5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C9H12ClFN2O2S/c1-5(2)13-16(14,15)8-4-6(12)3-7(10)9(8)11/h3-5,13H,12H2,1-2H3
InChIKeyNKZRHZITQCXDIU-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide (CID 43256922) is 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is NKZRHZITQCXDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O2S/c1-5(2)13-16(14,15)8-4-6(12)3-7(10)9(8)11/h3-5,13H,12H2,1-2H3.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 266.72 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43256922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).