3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide

C13H21FN2O3S — CID 106327940

IUPAC3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C13H21FN2O3S/c1-5-13(3,6-2)16-20(17,18)9-7-10(14)12(19-4)11(15)8-9/h7-8,16H,5-6,15H2,1-4H3
InChIKeyMFAOHYANRGFTDV-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.27
Rot. Bonds6

About 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide (PubChem CID 106327940) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
PubChem CID106327940
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C13H21FN2O3S/c1-5-13(3,6-2)16-20(17,18)9-7-10(14)12(19-4)11(15)8-9/h7-8,16H,5-6,15H2,1-4H3
InChIKeyMFAOHYANRGFTDV-UHFFFAOYSA-N
XLogP2.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626124
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312
3-amino-5-fluoro-N-(2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 114626199
3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide
CID 114625133
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
ethyl 2-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]acetate
CID 114625222
3-amino-5-fluoro-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114624949
3-amino-5-fluoro-4-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 114625905
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114625939
3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626282

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide (CID 106327940) is 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide is CCC(C)(CC)NS(=O)(=O)c1cc(N)c(OC)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is MFAOHYANRGFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-5-13(3,6-2)16-20(17,18)9-7-10(14)12(19-4)11(15)8-9/h7-8,16H,5-6,15H2,1-4H3.
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106327940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).