3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide

C14H23FN2O2S — CID 116791888

IUPAC3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
SMILESCCC(CC)C(C)NS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C14H23FN2O2S/c1-5-11(6-2)10(4)17-20(18,19)12-7-13(15)9(3)14(16)8-12/h7-8,10-11,17H,5-6,16H2,1-4H3
InChIKeyHKZJDSYKKZFUIZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.82
Rot. Bonds6

About 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide

3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide (PubChem CID 116791888) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
PubChem CID116791888
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC Name3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
SMILESCCC(CC)C(C)NS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C14H23FN2O2S/c1-5-11(6-2)10(4)17-20(18,19)12-7-13(15)9(3)14(16)8-12/h7-8,10-11,17H,5-6,16H2,1-4H3
InChIKeyHKZJDSYKKZFUIZ-UHFFFAOYSA-N
XLogP2.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.82
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-N-(3-ethylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 63841716
3-amino-N-(1-cyclopropylpropan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791897
3-amino-5-fluoro-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102903345
2-amino-N-(3-ethylpentan-2-yl)-4,5-dimethylbenzenesulfonamide
CID 63842393
2-amino-5-bromo-N-(3-ethylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 106491799
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 116791724
3-amino-5-fluoro-4-methyl-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 116791823
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-5-fluoro-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 116792150
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 116791500

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide (CID 116791888) is 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide is CCC(CC)C(C)NS(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide?
The InChIKey is HKZJDSYKKZFUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-5-11(6-2)10(4)17-20(18,19)12-7-13(15)9(3)14(16)8-12/h7-8,10-11,17H,5-6,16H2,1-4H3.
What are the key properties of 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide?
3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 116791888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).