4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline

C13H18BrFN2O2S — CID 106492008

IUPAC4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
SMILESCCC1CCC(C)N1S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H18BrFN2O2S/c1-3-9-5-4-8(2)17(9)20(18,19)13-6-10(14)11(15)7-12(13)16/h6-9H,3-5,16H2,1-2H3
InChIKeyKCHMWMXLPKEVLR-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.12
Rot. Bonds3

About 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline

4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline (PubChem CID 106492008) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
PubChem CID106492008
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
SMILESCCC1CCC(C)N1S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H18BrFN2O2S/c1-3-9-5-4-8(2)17(9)20(18,19)13-6-10(14)11(15)7-12(13)16/h6-9H,3-5,16H2,1-2H3
InChIKeyKCHMWMXLPKEVLR-UHFFFAOYSA-N
XLogP3.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dibromo-4-methylphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine
CID 83220667
4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
CID 106491880
4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
CID 106492036
2-ethyl-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidine
CID 83228170
[3-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-fluorophenyl]methanol
CID 83224560
[3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 83219304
[3-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoro-4-methylphenyl]methanol
CID 83219801
4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-1-methylpyrazol-3-amine
CID 83217894
4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline
CID 106491777
1-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 106491455
[5-bromo-3-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]hydrazine
CID 83218746
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
CID 106491736

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline (CID 106492008) is 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline is CCC1CCC(C)N1S(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline?
The InChIKey is KCHMWMXLPKEVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-3-9-5-4-8(2)17(9)20(18,19)13-6-10(14)11(15)7-12(13)16/h6-9H,3-5,16H2,1-2H3.
What are the key properties of 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline?
4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline has a molecular weight of 365.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline is sourced from PubChem (CID 106492008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).