4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline

C12H17FN2O2S — CID 43255360

IUPAC4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCCN1S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H17FN2O2S/c1-9-4-2-3-7-15(9)18(16,17)12-8-10(14)5-6-11(12)13/h5-6,8-9H,2-4,7,14H2,1H3
InChIKeyBUTRSKRLCNQEPP-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.97
Rot. Bonds2

About 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline

4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 43255360) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline
PubChem CID43255360
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCCN1S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H17FN2O2S/c1-9-4-2-3-7-15(9)18(16,17)12-8-10(14)5-6-11(12)13/h5-6,8-9H,2-4,7,14H2,1H3
InChIKeyBUTRSKRLCNQEPP-UHFFFAOYSA-N
XLogP1.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline (CID 43255360) is 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline is CC1CCCCN1S(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is BUTRSKRLCNQEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-9-4-2-3-7-15(9)18(16,17)12-8-10(14)5-6-11(12)13/h5-6,8-9H,2-4,7,14H2,1H3.
What are the key properties of 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline?
4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 272.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 43255360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).