5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid

C14H19NO5S — CID 64571266

IUPAC5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
SMILESCOCC1CCN(S(=O)(=O)c2ccc(C)c(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO5S/c1-10-3-4-12(7-13(10)14(16)17)21(18,19)15-6-5-11(8-15)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyCUIYDNKMWSOBEH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.35
Rot. Bonds5

About 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid

5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid (PubChem CID 64571266) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
PubChem CID64571266
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
SMILESCOCC1CCN(S(=O)(=O)c2ccc(C)c(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO5S/c1-10-3-4-12(7-13(10)14(16)17)21(18,19)15-6-5-11(8-15)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyCUIYDNKMWSOBEH-UHFFFAOYSA-N
XLogP1.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
CID 136547952
2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 81438557
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 119959935
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid?
The IUPAC name of 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid (CID 64571266) is 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid is COCC1CCN(S(=O)(=O)c2ccc(C)c(C(=O)O)c2)C1.
What is the InChIKey of 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid?
The InChIKey is CUIYDNKMWSOBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-3-4-12(7-13(10)14(16)17)21(18,19)15-6-5-11(8-15)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid?
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 64571266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).