3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride

C13H18FNO4S2 — CID 114791772

IUPAC3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride
SMILESCC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CC1C
InChIInChI=1S/C13H18FNO4S2/c1-10-6-7-15(9-11(10)2)21(18,19)13-5-3-4-12(8-13)20(14,16)17/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyIJKIGERCPSMCKB-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.01
Rot. Bonds3

About 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride

3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride (PubChem CID 114791772) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride
PubChem CID114791772
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride
SMILESCC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CC1C
InChIInChI=1S/C13H18FNO4S2/c1-10-6-7-15(9-11(10)2)21(18,19)13-5-3-4-12(8-13)20(14,16)17/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyIJKIGERCPSMCKB-UHFFFAOYSA-N
XLogP2.01
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
CID 114683757
1-(3-fluorophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984029
1-(3-fluorophenyl)sulfonyl-N,3-dimethylpiperidin-4-amine
CID 114498866
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
CID 47154568
3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791699
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 94340343
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The IUPAC name of 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride (CID 114791772) is 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The canonical SMILES for 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride is CC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CC1C.
What is the InChIKey of 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The InChIKey is IJKIGERCPSMCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-10-6-7-15(9-11(10)2)21(18,19)13-5-3-4-12(8-13)20(14,16)17/h3-5,8,10-11H,6-7,9H2,1-2H3.
What are the key properties of 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride?
3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride has a molecular weight of 335.42 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride is sourced from PubChem (CID 114791772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).