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

C12H16ClFN2O2S — CID 103050146

IUPAC5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CC1
InChIInChI=1S/C12H16ClFN2O2S/c1-8-2-4-16(5-3-8)19(17,18)11-7-9(13)6-10(15)12(11)14/h6-8H,2-5,15H2,1H3
InChIKeyVGOJZODOPLRFEO-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.48
Rot. Bonds2

About 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline

5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 103050146) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline
PubChem CID103050146
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CC1
InChIInChI=1S/C12H16ClFN2O2S/c1-8-2-4-16(5-3-8)19(17,18)11-7-9(13)6-10(15)12(11)14/h6-8H,2-5,15H2,1H3
InChIKeyVGOJZODOPLRFEO-UHFFFAOYSA-N
XLogP2.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.48
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

3-(4-Methyl-piperidine-1-sulfonyl)-phenylamine
CID 3170436
2-Chloro-5-(piperidine-1-sulfonyl)aniline
CID 3803430
4-Chloro-3-(piperidine-1-sulfonyl)aniline
CID 5016598
3-amino-5-chloro-N-cyclohexyl-2-fluorobenzenesulfonamide
CID 103050147
3-amino-5-chloro-2-fluoro-N-phenylbenzenesulfonamide
CID 103050148
3-amino-5-chloro-2-fluoro-N-propylbenzenesulfonamide
CID 103050149
3-amino-5-chloro-N,N-diethyl-2-fluorobenzenesulfonamide
CID 103050153
3-amino-N-tert-butyl-5-chloro-2-fluorobenzenesulfonamide
CID 103050154
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3671839
3-chloro-4-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3952559
3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 4833710
3-chloro-N-[3-(dimethylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 8193041

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline (CID 103050146) is 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline is CC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CC1.
What is the InChIKey of 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is VGOJZODOPLRFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-8-2-4-16(5-3-8)19(17,18)11-7-9(13)6-10(15)12(11)14/h6-8H,2-5,15H2,1H3.
What are the key properties of 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline?
5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 306.79 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(4-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 103050146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).