3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline

C14H21FN2O2S — CID 80646546

IUPAC3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline
SMILESCCC1CCCCN1S(=O)(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C14H21FN2O2S/c1-3-12-6-4-5-7-17(12)20(18,19)13-9-11(16)8-10(2)14(13)15/h8-9,12H,3-7,16H2,1-2H3
InChIKeyBDBCWRTUPUSHHU-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.67
Rot. Bonds3

About 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline

3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline (PubChem CID 80646546) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline.

Molecular Properties

Compound Name3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline
PubChem CID80646546
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline
SMILESCCC1CCCCN1S(=O)(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C14H21FN2O2S/c1-3-12-6-4-5-7-17(12)20(18,19)13-9-11(16)8-10(2)14(13)15/h8-9,12H,3-7,16H2,1-2H3
InChIKeyBDBCWRTUPUSHHU-UHFFFAOYSA-N
XLogP2.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.67
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-(2-ethylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 79588507
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
[(2R)-1-(5-amino-3-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212249
3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
CID 104688731
[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 65020971
1-(5-ethoxy-2,4-dimethylphenyl)sulfonyl-2-ethylpiperidine
CID 66486193
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969291
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 114379047

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline?
The IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline (CID 80646546) is 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline.
What is the SMILES notation for 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline?
The canonical SMILES for 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline is CCC1CCCCN1S(=O)(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline?
The InChIKey is BDBCWRTUPUSHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-3-12-6-4-5-7-17(12)20(18,19)13-9-11(16)8-10(2)14(13)15/h8-9,12H,3-7,16H2,1-2H3.
What are the key properties of 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline?
3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline has a molecular weight of 300.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline is sourced from PubChem (CID 80646546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).