3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide

C9H13FN2O2S — CID 116791384

IUPAC3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)C)cc1F
InChIInChI=1S/C9H13FN2O2S/c1-6-8(10)4-7(5-9(6)11)15(13,14)12(2)3/h4-5H,11H2,1-3H3
InChIKeyIQANSIQSNRZVMH-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.97
Rot. Bonds2

About 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide

3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide (PubChem CID 116791384) has the molecular formula C9H13FN2O2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
PubChem CID116791384
Molecular FormulaC9H13FN2O2S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Name3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)C)cc1F
InChIInChI=1S/C9H13FN2O2S/c1-6-8(10)4-7(5-9(6)11)15(13,14)12(2)3/h4-5H,11H2,1-3H3
InChIKeyIQANSIQSNRZVMH-UHFFFAOYSA-N
XLogP0.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.97
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-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482
3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
CID 116792317
3-amino-5-fluoro-N,4-dimethyl-N-(2-methylcyclohexyl)benzenesulfonamide
CID 116791589
3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 116791621
3-amino-5-fluoro-N,4-dimethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 116791517
3-amino-N-[2-(dimethylsulfamoyl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106333627
methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
CID 116791607
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 116791527
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637
3-amino-5-fluoro-4-methyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 116791808

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide (CID 116791384) is 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)N(C)C)cc1F.
What is the InChIKey of 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide?
The InChIKey is IQANSIQSNRZVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2S/c1-6-8(10)4-7(5-9(6)11)15(13,14)12(2)3/h4-5H,11H2,1-3H3.
What are the key properties of 3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide?
3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide has a molecular weight of 232.28 g/mol, XLogP of 0.97, 2 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,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 116791384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).