3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide

C13H21FN2O3S — CID 116791681

IUPAC3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H21FN2O3S/c1-3-4-6-19-7-5-16-20(17,18)11-8-12(14)10(2)13(15)9-11/h8-9,16H,3-7,15H2,1-2H3
InChIKeyIVSUIDUMKGIKQH-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.81
Rot. Bonds8

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

3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide (PubChem CID 116791681) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
PubChem CID116791681
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H21FN2O3S/c1-3-4-6-19-7-5-16-20(17,18)11-8-12(14)10(2)13(15)9-11/h8-9,16H,3-7,15H2,1-2H3
InChIKeyIVSUIDUMKGIKQH-UHFFFAOYSA-N
XLogP1.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzenesulfonamide
CID 116791811
3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 116791887
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871
2-amino-N-(2-butoxyethyl)-5-fluorobenzenesulfonamide
CID 61171428
3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
CID 106208467
N-[2-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 116791512
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 116791774

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide (CID 116791681) is 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide is CCCCOCCNS(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide?
The InChIKey is IVSUIDUMKGIKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-3-4-6-19-7-5-16-20(17,18)11-8-12(14)10(2)13(15)9-11/h8-9,16H,3-7,15H2,1-2H3.
What are the key properties of 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide?
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 116791681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).