2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline

C14H21FN2O2S — CID 114591895

IUPAC2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CC(C)C(C)N(S(=O)(=O)c2ccc(F)c(N)c2)C1
InChIInChI=1S/C14H21FN2O2S/c1-9-6-10(2)11(3)17(8-9)20(18,19)12-4-5-13(15)14(16)7-12/h4-5,7,9-11H,6,8,16H2,1-3H3
InChIKeyYACNSKMLUGVXOJ-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.46
Rot. Bonds2

About 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline

2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline (PubChem CID 114591895) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
PubChem CID114591895
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CC(C)C(C)N(S(=O)(=O)c2ccc(F)c(N)c2)C1
InChIInChI=1S/C14H21FN2O2S/c1-9-6-10(2)11(3)17(8-9)20(18,19)12-4-5-13(15)14(16)7-12/h4-5,7,9-11H,6,8,16H2,1-3H3
InChIKeyYACNSKMLUGVXOJ-UHFFFAOYSA-N
XLogP2.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.46
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

2-methyl-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591958
[2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 114592907
1-(4-bromo-3-fluorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107650396
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594701
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 114593322
2,5-dimethyl-3-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591939
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
[2-methyl-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 114597642
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107327541

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline (CID 114591895) is 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline is CC1CC(C)C(C)N(S(=O)(=O)c2ccc(F)c(N)c2)C1.
What is the InChIKey of 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline?
The InChIKey is YACNSKMLUGVXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-9-6-10(2)11(3)17(8-9)20(18,19)12-4-5-13(15)14(16)7-12/h4-5,7,9-11H,6,8,16H2,1-3H3.
What are the key properties of 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline?
2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline has a molecular weight of 300.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 114591895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).