4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C13H16ClNO5S — CID 64569842

IUPAC4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCOCC1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)C1
InChIInChI=1S/C13H16ClNO5S/c1-20-8-9-4-5-15(7-9)21(18,19)12-6-10(13(16)17)2-3-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyGZSPAIULUIZHGR-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.70
Rot. Bonds5

About 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 64569842) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID64569842
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCOCC1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)C1
InChIInChI=1S/C13H16ClNO5S/c1-20-8-9-4-5-15(7-9)21(18,19)12-6-10(13(16)17)2-3-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyGZSPAIULUIZHGR-UHFFFAOYSA-N
XLogP1.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-3-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanamine
CID 106590007
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 6952489
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
CID 47080515
4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
CID 166621347
4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid
CID 135113090
3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-pyridin-4-one
CID 64597440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 64569842) is 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is COCC1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)C1.
What is the InChIKey of 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is GZSPAIULUIZHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-20-8-9-4-5-15(7-9)21(18,19)12-6-10(13(16)17)2-3-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 64569842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).