3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide

C13H21FN2O2S — CID 116791526

IUPAC3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H21FN2O2S/c1-5-6-9(2)16(4)19(17,18)11-7-12(14)10(3)13(15)8-11/h7-9H,5-6,15H2,1-4H3
InChIKeyUFIJDYUPVKGFNQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.53
Rot. Bonds5

About 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide

3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 116791526) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID116791526
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H21FN2O2S/c1-5-6-9(2)16(4)19(17,18)11-7-12(14)10(3)13(15)8-11/h7-9H,5-6,15H2,1-4H3
InChIKeyUFIJDYUPVKGFNQ-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-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 116791621
3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
CID 116791384
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
CID 116792317
N-(1-aminopropan-2-yl)-3,4,5-trifluoro-N-methylbenzenesulfonamide
CID 119982906
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 81458133
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81434620
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107652598
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482
3-amino-2,5-diethyl-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107405806

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide (CID 116791526) is 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is UFIJDYUPVKGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-5-6-9(2)16(4)19(17,18)11-7-12(14)10(3)13(15)8-11/h7-9H,5-6,15H2,1-4H3.
What are the key properties of 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide?
3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-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 3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 116791526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).