3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride

C12H16FNO4S2 — CID 114791699

IUPAC3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
SMILESCC1(C)CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)C1
InChIInChI=1S/C12H16FNO4S2/c1-12(2)6-7-14(9-12)20(17,18)11-5-3-4-10(8-11)19(13,15)16/h3-5,8H,6-7,9H2,1-2H3
InChIKeyDSIXVFYSEGRFEQ-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.77
Rot. Bonds3

About 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride

3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride (PubChem CID 114791699) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
PubChem CID114791699
Molecular FormulaC12H16FNO4S2
Molecular Weight321.39 g/mol
Exact Mass321.05
IUPAC Name3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
SMILESCC1(C)CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)C1
InChIInChI=1S/C12H16FNO4S2/c1-12(2)6-7-14(9-12)20(17,18)11-5-3-4-10(8-11)19(13,15)16/h3-5,8H,6-7,9H2,1-2H3
InChIKeyDSIXVFYSEGRFEQ-UHFFFAOYSA-N
XLogP1.77
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791781
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791772
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
(3S)-3-[(dimethylamino)methyl]-1-(3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 124976702
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid
CID 81426701
3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonyl fluoride
CID 166407090
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120777678
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 91364862
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The IUPAC name of 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride (CID 114791699) is 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The canonical SMILES for 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride is CC1(C)CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)C1.
What is the InChIKey of 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The InChIKey is DSIXVFYSEGRFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-12(2)6-7-14(9-12)20(17,18)11-5-3-4-10(8-11)19(13,15)16/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride?
3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride has a molecular weight of 321.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride is sourced from PubChem (CID 114791699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).