2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid

C12H14FNO4S — CID 81434428

IUPAC2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCc1cc(S(=O)(=O)N2CCCC2)cc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO4S/c1-8-6-9(7-10(11(8)13)12(15)16)19(17,18)14-4-2-3-5-14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyMGZHVVSVPYEAPD-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.62
Rot. Bonds3

About 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid

2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 81434428) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID81434428
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCc1cc(S(=O)(=O)N2CCCC2)cc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO4S/c1-8-6-9(7-10(11(8)13)12(15)16)19(17,18)14-4-2-3-5-14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyMGZHVVSVPYEAPD-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,4-diazepan-1-ylsulfonyl)-2-fluoro-3-methylbenzoic acid
CID 81426509
2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
CID 107215642
5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoro-3-methylbenzoic acid
CID 81426701
5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81461648
3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
CID 20505890
1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
CID 81427594
5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
N-(3,5-difluorophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27906905
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-4-amine
CID 119959097

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid (CID 81434428) is 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid is Cc1cc(S(=O)(=O)N2CCCC2)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is MGZHVVSVPYEAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-8-6-9(7-10(11(8)13)12(15)16)19(17,18)14-4-2-3-5-14/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid?
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 81434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).