3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid

C14H19NO5S — CID 103531357

IUPAC3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
SMILESCOC1CCN(S(=O)(=O)c2cc(C(=O)O)cc(C)c2C)C1
InChIInChI=1S/C14H19NO5S/c1-9-6-11(14(16)17)7-13(10(9)2)21(18,19)15-5-4-12(8-15)20-3/h6-7,12H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyNNUNNDFZRFGMFG-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.41
Rot. Bonds4

About 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid

3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid (PubChem CID 103531357) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
PubChem CID103531357
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
SMILESCOC1CCN(S(=O)(=O)c2cc(C(=O)O)cc(C)c2C)C1
InChIInChI=1S/C14H19NO5S/c1-9-6-11(14(16)17)7-13(10(9)2)21(18,19)15-5-4-12(8-15)20-3/h6-7,12H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyNNUNNDFZRFGMFG-UHFFFAOYSA-N
XLogP1.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
[3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]methanamine
CID 103541381
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 103530274
[5-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonyl-2-methylphenyl]methanol
CID 103541089
3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 115965059
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 61068457
4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 114362165
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120715277
4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103531351

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid (CID 103531357) is 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid is COC1CCN(S(=O)(=O)c2cc(C(=O)O)cc(C)c2C)C1.
What is the InChIKey of 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid?
The InChIKey is NNUNNDFZRFGMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-6-11(14(16)17)7-13(10(9)2)21(18,19)15-5-4-12(8-15)20-3/h6-7,12H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid?
3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid is sourced from PubChem (CID 103531357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).