4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide

C13H20ClFN2O2S — CID 81457009

IUPAC4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCCN(C(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CNC)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-5-17(9(2)3)20(18,19)11-6-10(8-16-4)13(14)12(15)7-11/h6-7,9,16H,5,8H2,1-4H3
InChIKeyYUKJYQYOOKFRCE-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.62
Rot. Bonds6

About 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide

4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 81457009) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID81457009
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC Name4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCCN(C(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CNC)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-5-17(9(2)3)20(18,19)11-6-10(8-16-4)13(14)12(15)7-11/h6-7,9,16H,5,8H2,1-4H3
InChIKeyYUKJYQYOOKFRCE-UHFFFAOYSA-N
XLogP2.62
TPSA49.41 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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-Chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]propan-1-amine
CID 69596772
(2-Chloro-6-fluorophenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 1817835
4-{2-[(2-Chloro-6-fluorobenzyl)amino]ethyl}benzenesulfonamide
CID 1817836
[(1R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium
CID 2468121
4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2468122
[(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium
CID 2468123
4-chloro-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2468124
2-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylamino]ethyl-di(propan-2-yl)azanium
CID 2557677
4-chloro-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2561969
4-chloro-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2561975
4-chloro-N-[2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4878972
4-chloro-N-[(2-chlorophenyl)methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 8323508

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide (CID 81457009) is 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide is CCN(C(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CNC)c1.
What is the InChIKey of 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is YUKJYQYOOKFRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-5-17(9(2)3)20(18,19)11-6-10(8-16-4)13(14)12(15)7-11/h6-7,9,16H,5,8H2,1-4H3.
What are the key properties of 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide?
4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 81457009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).