5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide

C13H18ClFN2O3S — CID 106072508

IUPAC5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide
SMILESCCNCc1cc(Cl)cc(S(=O)(=O)NC2CCOC2)c1F
InChIInChI=1S/C13H18ClFN2O3S/c1-2-16-7-9-5-10(14)6-12(13(9)15)21(18,19)17-11-3-4-20-8-11/h5-6,11,16-17H,2-4,7-8H2,1H3
InChIKeyZFAUQZXYJXYBKU-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.66
Rot. Bonds6

About 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide

5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 106072508) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID106072508
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide
SMILESCCNCc1cc(Cl)cc(S(=O)(=O)NC2CCOC2)c1F
InChIInChI=1S/C13H18ClFN2O3S/c1-2-16-7-9-5-10(14)6-12(13(9)15)21(18,19)17-11-3-4-20-8-11/h5-6,11,16-17H,2-4,7-8H2,1H3
InChIKeyZFAUQZXYJXYBKU-UHFFFAOYSA-N
XLogP1.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072571
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084530
5-chloro-N-cyclopentyl-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82879252
5-chloro-2-fluoro-3-(hydroxymethyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551650
2-chloro-5-(ethylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065187
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059219
3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide
CID 106065388
3-amino-2,4-difluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 107343713
5-chloro-N-cyclopropyl-2-methyl-3-(propylaminomethyl)benzenesulfonamide
CID 82885254
2-fluoro-N-(oxolan-3-yl)-4-(propylaminomethyl)benzenesulfonamide
CID 106072319
N-cyclohexyl-2-(ethylaminomethyl)-5-fluorobenzenesulfonamide
CID 102920439
2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 106072492

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide (CID 106072508) is 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide is CCNCc1cc(Cl)cc(S(=O)(=O)NC2CCOC2)c1F.
What is the InChIKey of 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is ZFAUQZXYJXYBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-2-16-7-9-5-10(14)6-12(13(9)15)21(18,19)17-11-3-4-20-8-11/h5-6,11,16-17H,2-4,7-8H2,1H3.
What are the key properties of 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide?
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 336.82 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106072508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).