5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid

C13H16FNO4S — CID 79188553

IUPAC5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1C
InChIInChI=1S/C13H16FNO4S/c1-8-6-15(7-9(8)2)20(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyLSRFDYDOUQZMNS-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.80
Rot. Bonds3

About 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid

5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid (PubChem CID 79188553) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
PubChem CID79188553
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1C
InChIInChI=1S/C13H16FNO4S/c1-8-6-15(7-9(8)2)20(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyLSRFDYDOUQZMNS-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

5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid (CID 79188553) is 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid is CC1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1C.
What is the InChIKey of 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid?
The InChIKey is LSRFDYDOUQZMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8-6-15(7-9(8)2)20(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid?
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-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 5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 79188553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).