2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide

C12H19FN2O2S — CID 43570752

IUPAC2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C12H19FN2O2S/c1-4-10(5-2)15(3)18(16,17)12-7-6-9(13)8-11(12)14/h6-8,10H,4-5,14H2,1-3H3
InChIKeyJRAMXBCYTNSKCP-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.22
Rot. Bonds5

About 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide

2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 43570752) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID43570752
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C12H19FN2O2S/c1-4-10(5-2)15(3)18(16,17)12-7-6-9(13)8-11(12)14/h6-8,10H,4-5,14H2,1-3H3
InChIKeyJRAMXBCYTNSKCP-UHFFFAOYSA-N
XLogP2.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 64900207
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 102919721
2-amino-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849981
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
2-amino-N-ethyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 55006792
2-amino-N-ethyl-4-fluoro-N-phenylbenzenesulfonamide
CID 28514650
5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 80645767
2-amino-4-fluoro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 61140693
5-fluoro-2-methylsulfonylaniline
CID 22567345
ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
CID 61127209
3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259
2-amino-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107197608

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide (CID 43570752) is 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(C)S(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is JRAMXBCYTNSKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-4-10(5-2)15(3)18(16,17)12-7-6-9(13)8-11(12)14/h6-8,10H,4-5,14H2,1-3H3.
What are the key properties of 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide?
2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 43570752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).