3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid

C13H16FNO4S — CID 79188648

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1C
InChIInChI=1S/C13H16FNO4S/c1-8-6-15(7-9(8)2)20(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyFDAOXVVFOKOXHF-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.80
Rot. Bonds3

About 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid

3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid (PubChem CID 79188648) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
PubChem CID79188648
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1C
InChIInChI=1S/C13H16FNO4S/c1-8-6-15(7-9(8)2)20(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyFDAOXVVFOKOXHF-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 106668302
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
CID 9160496
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 43421826
4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215840
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
CID 142219152
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid (CID 79188648) is 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid is CC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1C.
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid?
The InChIKey is FDAOXVVFOKOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8-6-15(7-9(8)2)20(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid?
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 79188648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).