5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid

C14H18FNO4S — CID 81426701

IUPAC5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N2CCC(C)(C)C2)cc(C(=O)O)c1F
InChIInChI=1S/C14H18FNO4S/c1-9-6-10(7-11(12(9)15)13(17)18)21(19,20)16-5-4-14(2,3)8-16/h6-7H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyHWGXSDDOBGVFSK-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.25
Rot. Bonds3

About 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid

5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid (PubChem CID 81426701) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid
PubChem CID81426701
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N2CCC(C)(C)C2)cc(C(=O)O)c1F
InChIInChI=1S/C14H18FNO4S/c1-9-6-10(7-11(12(9)15)13(17)18)21(19,20)16-5-4-14(2,3)8-16/h6-7H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyHWGXSDDOBGVFSK-UHFFFAOYSA-N
XLogP2.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
CID 107215642
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid
CID 81426509
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline
CID 115421562
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 81427431
3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81481151
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467066
3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791699
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid (CID 81426701) is 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid is Cc1cc(S(=O)(=O)N2CCC(C)(C)C2)cc(C(=O)O)c1F.
What is the InChIKey of 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid?
The InChIKey is HWGXSDDOBGVFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-9-6-10(7-11(12(9)15)13(17)18)21(19,20)16-5-4-14(2,3)8-16/h6-7H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid?
5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 81426701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).