3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide

C13H19FN2O3S — CID 106072571

IUPAC3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC2CCOC2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c1-2-15-8-10-7-12(3-4-13(10)14)20(17,18)16-11-5-6-19-9-11/h3-4,7,11,15-16H,2,5-6,8-9H2,1H3
InChIKeyIIEBJUBZQVDRLV-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.00
Rot. Bonds6

About 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide

3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 106072571) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID106072571
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC2CCOC2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c1-2-15-8-10-7-12(3-4-13(10)14)20(17,18)16-11-5-6-19-9-11/h3-4,7,11,15-16H,2,5-6,8-9H2,1H3
InChIKeyIIEBJUBZQVDRLV-UHFFFAOYSA-N
XLogP1.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylaminomethyl)-4-fluoro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551938
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072508
4-(ethylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 63361233
4-ethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 110868831
5-(ethylaminomethyl)-N-(oxolan-3-yl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 106072593
3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane
CID 160717742
4-fluoro-3,5-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99819137
N-(3-ethylsulfanylcyclopentyl)-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 106001324
3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
CID 106055487
2-fluoro-N-(oxolan-3-yl)-4-(propylaminomethyl)benzenesulfonamide
CID 106072319
4-acetyl-N-(oxolan-3-yl)benzenesulfonamide
CID 80712927
3-hydroxy-N-(oxolan-3-yl)benzenesulfonamide
CID 81258676

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide (CID 106072571) is 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide is CCNCc1cc(S(=O)(=O)NC2CCOC2)ccc1F.
What is the InChIKey of 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is IIEBJUBZQVDRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-2-15-8-10-7-12(3-4-13(10)14)20(17,18)16-11-5-6-19-9-11/h3-4,7,11,15-16H,2,5-6,8-9H2,1H3.
What are the key properties of 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide?
3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106072571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).