3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline

C11H14ClFN2O2S — CID 43257174

IUPAC3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C11H14ClFN2O2S/c12-9-6-8(14)7-10(11(9)13)18(16,17)15-4-2-1-3-5-15/h6-7H,1-5,14H2
InChIKeyHUFJYXANWPHLFS-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.24
Rot. Bonds2

About 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline

3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline (PubChem CID 43257174) has the molecular formula C11H14ClFN2O2S and a molecular weight of 292.76 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline
PubChem CID43257174
Molecular FormulaC11H14ClFN2O2S
Molecular Weight292.76 g/mol
Exact Mass292.04
IUPAC Name3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C11H14ClFN2O2S/c12-9-6-8(14)7-10(11(9)13)18(16,17)15-4-2-1-3-5-15/h6-7H,1-5,14H2
InChIKeyHUFJYXANWPHLFS-UHFFFAOYSA-N
XLogP2.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.24
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 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline?
The IUPAC name of 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline (CID 43257174) is 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline?
The canonical SMILES for 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline is Nc1cc(Cl)c(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline?
The InChIKey is HUFJYXANWPHLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2S/c12-9-6-8(14)7-10(11(9)13)18(16,17)15-4-2-1-3-5-15/h6-7H,1-5,14H2.
What are the key properties of 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline?
3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline has a molecular weight of 292.76 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 43257174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).