2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline

C12H16F2N2O2S — CID 107342987

IUPAC2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)C1
InChIInChI=1S/C12H16F2N2O2S/c1-8-3-2-6-16(7-8)19(17,18)10-5-4-9(13)12(15)11(10)14/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyLCSNIKXHIJQGPL-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.97
Rot. Bonds2

About 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline

2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 107342987) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
PubChem CID107342987
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)C1
InChIInChI=1S/C12H16F2N2O2S/c1-8-3-2-6-16(7-8)19(17,18)10-5-4-9(13)12(15)11(10)14/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyLCSNIKXHIJQGPL-UHFFFAOYSA-N
XLogP1.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
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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Related Compounds

(3R)-1-(2,4-dichlorophenyl)sulfonyl-3-methylpiperidine
CID 27210471
6-fluoro-2,4-dimethyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107325512
2-[(3R)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132831
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
CID 107343588
2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132830
3-fluoro-4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 79187207
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidine
CID 93302829
2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227010
4-(3-methylpiperidin-1-yl)sulfonylnaphthalen-1-amine
CID 115944374
2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
CID 107343973
2-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43342652

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline (CID 107342987) is 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline is CC1CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)C1.
What is the InChIKey of 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is LCSNIKXHIJQGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-8-3-2-6-16(7-8)19(17,18)10-5-4-9(13)12(15)11(10)14/h4-5,8H,2-3,6-7,15H2,1H3.
What are the key properties of 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline?
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 290.33 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 2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 107342987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).