3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide

C13H20ClFN2O2S — CID 81458595

IUPAC3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCCN(CC(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-4-17(8-9(2)3)20(18,19)11-5-10(7-16)13(14)12(15)6-11/h5-6,9H,4,7-8,16H2,1-3H3
InChIKeyJSKAIQYOBLSQFS-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.60
Rot. Bonds6

About 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 81458595) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID81458595
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC Name3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCCN(CC(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-4-17(8-9(2)3)20(18,19)11-5-10(7-16)13(14)12(15)6-11/h5-6,9H,4,7-8,16H2,1-3H3
InChIKeyJSKAIQYOBLSQFS-UHFFFAOYSA-N
XLogP2.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 44420482
[(2-Chlorophenyl)methyl][(4-fluoro-3-methylphenyl)sulfonyl]amine
CID 16444312
N-benzyl-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 2412313
4-chloro-N-[(3-fluorophenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 71555967
(2-Chloro-6-fluorophenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 1817835
4-{2-[(2-Chloro-6-fluorobenzyl)amino]ethyl}benzenesulfonamide
CID 1817836
4-chloro-N-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2427254
4-chloro-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2460204
1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 3471365
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3667064
N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3811491
N-[(2-chloro-4-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3841690

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide (CID 81458595) is 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide is CCN(CC(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is JSKAIQYOBLSQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-4-17(8-9(2)3)20(18,19)11-5-10(7-16)13(14)12(15)6-11/h5-6,9H,4,7-8,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-ethyl-5-fluoro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 81458595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).