3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide

C12H19FN2O2S — CID 115421409

IUPAC3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)C)cc(N)c1F
InChIInChI=1S/C12H19FN2O2S/c1-8-5-9(6-10(14)11(8)13)18(16,17)15-7-12(2,3)4/h5-6,15H,7,14H2,1-4H3
InChIKeyUDRQFZSMPQYIOX-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.04
Rot. Bonds3

About 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide

3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 115421409) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
PubChem CID115421409
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)C)cc(N)c1F
InChIInChI=1S/C12H19FN2O2S/c1-8-5-9(6-10(14)11(8)13)18(16,17)15-7-12(2,3)4/h5-6,15H,7,14H2,1-4H3
InChIKeyUDRQFZSMPQYIOX-UHFFFAOYSA-N
XLogP2.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
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-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515200
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421126
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095511
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115421255
3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 115421305

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide (CID 115421409) is 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)(C)C)cc(N)c1F.
What is the InChIKey of 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is UDRQFZSMPQYIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-8-5-9(6-10(14)11(8)13)18(16,17)15-7-12(2,3)4/h5-6,15H,7,14H2,1-4H3.
What are the key properties of 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide?
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 115421409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).