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

C12H16ClFN2O2S — CID 43256912

IUPAC3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCCN1S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2S/c1-8-4-2-3-5-16(8)19(17,18)11-7-9(15)6-10(13)12(11)14/h6-8H,2-5,15H2,1H3
InChIKeyHSMHYPUUZAQTFD-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.62
Rot. Bonds2

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

3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 43256912) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
PubChem CID43256912
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCCN1S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2S/c1-8-4-2-3-5-16(8)19(17,18)11-7-9(15)6-10(13)12(11)14/h6-8H,2-5,15H2,1H3
InChIKeyHSMHYPUUZAQTFD-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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-Chloro-5-[(4-methylpiperazin-1-yl)sulfonyl]aniline
CID 4962772
2-Chloro-5-(piperidine-1-sulfonyl)aniline
CID 3803430
4-Chloro-3-(piperidine-1-sulfonyl)aniline
CID 5016598
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3,5-difluorobenzenesulfonamide
CID 17479776
2-Fluoro-5-(1-piperidinylsulfonyl)benzenamine
CID 24270728
1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide
CID 2681575
3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3257564
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
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-2-fluorobenzenesulfonamide
CID 8193054
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,4-difluorobenzenesulfonamide
CID 24421339

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline (CID 43256912) is 3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline is CC1CCCCN1S(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is HSMHYPUUZAQTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-8-4-2-3-5-16(8)19(17,18)11-7-9(15)6-10(13)12(11)14/h6-8H,2-5,15H2,1H3.
What are the key properties of 3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline?
3-chloro-4-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 306.79 g/mol, XLogP of 2.62, 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-(2-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 43256912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).