5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide

C13H21FN2O2S — CID 80645767

IUPAC5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C13H21FN2O2S/c1-5-11(6-2)16(4)19(17,18)12-8-10(15)7-9(3)13(12)14/h7-8,11H,5-6,15H2,1-4H3
InChIKeySHCWYCFFDNCZPD-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.53
Rot. Bonds5

About 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide

5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 80645767) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID80645767
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C13H21FN2O2S/c1-5-11(6-2)16(4)19(17,18)12-8-10(15)7-9(3)13(12)14/h7-8,11H,5-6,15H2,1-4H3
InChIKeySHCWYCFFDNCZPD-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.53
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

3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259
2-[(5-amino-2-fluoro-3-methylphenyl)sulfonyl-(2-amino-2-oxoethyl)amino]acetamide
CID 80642681
5-amino-2-fluoro-3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 80628140
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
CID 80628355
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 43570752
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
5-amino-N-cyclopropyl-2-fluoro-3-methyl-N-propylbenzenesulfonamide
CID 80645694
5-amino-N-cyclopropyl-2-fluoro-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 80646267
5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80628049
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 80640978

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide (CID 80645767) is 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(C)S(=O)(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is SHCWYCFFDNCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-5-11(6-2)16(4)19(17,18)12-8-10(15)7-9(3)13(12)14/h7-8,11H,5-6,15H2,1-4H3.
What are the key properties of 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide?
5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 80645767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).