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

C14H21FN2O2S — CID 79896386

IUPAC3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline
SMILESCCC1CCN(S(=O)(=O)c2cc(N)cc(F)c2C)CC1
InChIInChI=1S/C14H21FN2O2S/c1-3-11-4-6-17(7-5-11)20(18,19)14-9-12(16)8-13(15)10(14)2/h8-9,11H,3-7,16H2,1-2H3
InChIKeyBGVBPFWIMADYBF-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.53
Rot. Bonds3

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

3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline (PubChem CID 79896386) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline.

Molecular Properties

Compound Name3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline
PubChem CID79896386
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline
SMILESCCC1CCN(S(=O)(=O)c2cc(N)cc(F)c2C)CC1
InChIInChI=1S/C14H21FN2O2S/c1-3-11-4-6-17(7-5-11)20(18,19)14-9-12(16)8-13(15)10(14)2/h8-9,11H,3-7,16H2,1-2H3
InChIKeyBGVBPFWIMADYBF-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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-(5-amino-3-fluoro-2-methylphenyl)sulfonylpiperidin-4-ol
CID 79897067
1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79896400
3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 103530274
[1-(5-amino-2,3-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43133136
2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
CID 116530384
5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 79901563
1-(5-amino-2,3-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 43585667
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
CID 106492036
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
1-(5-amino-2,3-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 29050686
[4-bromo-3-(4-ethylpiperidin-1-yl)sulfonyl-5-methylphenyl]methanamine
CID 114364518

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline?
The IUPAC name of 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline (CID 79896386) is 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline.
What is the SMILES notation for 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline?
The canonical SMILES for 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline is CCC1CCN(S(=O)(=O)c2cc(N)cc(F)c2C)CC1.
What is the InChIKey of 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline?
The InChIKey is BGVBPFWIMADYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-3-11-4-6-17(7-5-11)20(18,19)14-9-12(16)8-13(15)10(14)2/h8-9,11H,3-7,16H2,1-2H3.
What are the key properties of 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline?
3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline has a molecular weight of 300.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline is sourced from PubChem (CID 79896386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).