3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide

C13H21FN2O4S — CID 114625939

IUPAC3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide
SMILESCCC(CCO)CNS(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C13H21FN2O4S/c1-3-9(4-5-17)8-16-21(18,19)10-6-11(14)13(20-2)12(15)7-10/h6-7,9,16-17H,3-5,8,15H2,1-2H3
InChIKeyRGKZIJSHGJAKTA-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.10
Rot. Bonds8

About 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide

3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide (PubChem CID 114625939) has the molecular formula C13H21FN2O4S and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide
PubChem CID114625939
Molecular FormulaC13H21FN2O4S
Molecular Weight320.39 g/mol
Exact Mass320.12
IUPAC Name3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide
SMILESCCC(CCO)CNS(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C13H21FN2O4S/c1-3-9(4-5-17)8-16-21(18,19)10-6-11(14)13(20-2)12(15)7-10/h6-7,9,16-17H,3-5,8,15H2,1-2H3
InChIKeyRGKZIJSHGJAKTA-UHFFFAOYSA-N
XLogP1.10
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
3-amino-5-fluoro-N-(2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 114626199
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
ethyl 2-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]acetate
CID 114625222
3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide
CID 106308791
N-(2-ethyl-4-hydroxybutyl)-3-methoxybenzenesulfonamide
CID 81259105
3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide
CID 114626195
3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide
CID 114625133
3-amino-N-[2-(2-hydroxyethyl)pentyl]-4,5-dimethylbenzenesulfonamide
CID 106113471
3-fluoro-N-[2-(2-hydroxyethyl)pentyl]-4-methoxybenzenesulfonamide
CID 103836369
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide (CID 114625939) is 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide is CCC(CCO)CNS(=O)(=O)c1cc(N)c(OC)c(F)c1.
What is the InChIKey of 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is RGKZIJSHGJAKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O4S/c1-3-9(4-5-17)8-16-21(18,19)10-6-11(14)13(20-2)12(15)7-10/h6-7,9,16-17H,3-5,8,15H2,1-2H3.
What are the key properties of 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide?
3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 320.39 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 114625939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).