4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid

C19H20FNO5S — CID 166621347

IUPAC4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCOc1ccc(CC2CCN(S(=O)(=O)c3cc(C(=O)O)ccc3F)C2)cc1
InChIInChI=1S/C19H20FNO5S/c1-26-16-5-2-13(3-6-16)10-14-8-9-21(12-14)27(24,25)18-11-15(19(22)23)4-7-17(18)20/h2-7,11,14H,8-10,12H2,1H3,(H,22,23)
InChIKeyRKRZVDJGHDYYNR-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.79
Rot. Bonds6

About 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid

4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 166621347) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID166621347
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCOc1ccc(CC2CCN(S(=O)(=O)c3cc(C(=O)O)ccc3F)C2)cc1
InChIInChI=1S/C19H20FNO5S/c1-26-16-5-2-13(3-6-16)10-14-8-9-21(12-14)27(24,25)18-11-15(19(22)23)4-7-17(18)20/h2-7,11,14H,8-10,12H2,1H3,(H,22,23)
InChIKeyRKRZVDJGHDYYNR-UHFFFAOYSA-N
XLogP2.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[(3S)-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]methanol
CID 97122596
[4-[[(3R)-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]methanol
CID 97122597
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 106668302
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
CID 9160496
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 43421826
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
1-(3-fluorophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine
CID 46086751
4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870038

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid (CID 166621347) is 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid is COc1ccc(CC2CCN(S(=O)(=O)c3cc(C(=O)O)ccc3F)C2)cc1.
What is the InChIKey of 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is RKRZVDJGHDYYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5S/c1-26-16-5-2-13(3-6-16)10-14-8-9-21(12-14)27(24,25)18-11-15(19(22)23)4-7-17(18)20/h2-7,11,14H,8-10,12H2,1H3,(H,22,23).
What are the key properties of 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid?
4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 166621347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).