4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline

C12H16BrFN2O2S — CID 106492036

IUPAC4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
SMILESCCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C12H16BrFN2O2S/c1-2-8-3-4-16(7-8)19(17,18)12-5-9(13)10(14)6-11(12)15/h5-6,8H,2-4,7,15H2,1H3
InChIKeyAOKYQDCJKSDUQH-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.59
Rot. Bonds3

About 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline

4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline (PubChem CID 106492036) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
PubChem CID106492036
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
SMILESCCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C12H16BrFN2O2S/c1-2-8-3-4-16(7-8)19(17,18)12-5-9(13)10(14)6-11(12)15/h5-6,8H,2-4,7,15H2,1H3
InChIKeyAOKYQDCJKSDUQH-UHFFFAOYSA-N
XLogP2.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.59
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

4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 106492202
1-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 106491455
4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline
CID 106491777
1-(2-amino-5-bromo-4-fluorophenyl)sulfonylpiperidin-3-ol
CID 106491404
5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 103052019
4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
CID 106492008
2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
CID 116530384
4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
CID 106491880
(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine
CID 166174792
3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline
CID 79896386
[1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62063051
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline (CID 106492036) is 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline is CCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2N)C1.
What is the InChIKey of 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline?
The InChIKey is AOKYQDCJKSDUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-2-8-3-4-16(7-8)19(17,18)12-5-9(13)10(14)6-11(12)15/h5-6,8H,2-4,7,15H2,1H3.
What are the key properties of 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline?
4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline has a molecular weight of 351.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline is sourced from PubChem (CID 106492036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).