4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide

C12H17FN2O2S — CID 114099078

IUPAC4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
SMILESCCC1(CNS(=O)(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C12H17FN2O2S/c1-2-12(5-6-12)8-15-18(16,17)9-3-4-11(14)10(13)7-9/h3-4,7,15H,2,5-6,8,14H2,1H3
InChIKeyXYAOVUSREWCBQH-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.88
Rot. Bonds5

About 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide

4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide (PubChem CID 114099078) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
PubChem CID114099078
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
SMILESCCC1(CNS(=O)(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C12H17FN2O2S/c1-2-12(5-6-12)8-15-18(16,17)9-3-4-11(14)10(13)7-9/h3-4,7,15H,2,5-6,8,14H2,1H3
InChIKeyXYAOVUSREWCBQH-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.88
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

4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 103737613
3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755713
4-amino-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82843843
4-amino-N-[2-(ethylsulfamoyl)ethyl]-3-fluorobenzenesulfonamide
CID 106333528
4-amino-N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzenesulfonamide
CID 82843587
N-[(1-ethylcyclopropyl)methyl]-2,3-dioxo-1H-indole-5-sulfonamide
CID 126803443
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 107162958
4-amino-N-[(3-ethylthiophen-2-yl)methyl]-3-fluorobenzenesulfonamide
CID 82844047
4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide
CID 115454056
4-amino-3-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 82844340
methyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]acetate
CID 82844762
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 103896429

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide (CID 114099078) is 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide is CCC1(CNS(=O)(=O)c2ccc(N)c(F)c2)CC1.
What is the InChIKey of 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide?
The InChIKey is XYAOVUSREWCBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-2-12(5-6-12)8-15-18(16,17)9-3-4-11(14)10(13)7-9/h3-4,7,15H,2,5-6,8,14H2,1H3.
What are the key properties of 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide?
4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide has a molecular weight of 272.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 114099078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).