5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid

C14H19NO5S — CID 102778354

IUPAC5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-9-3-4-11(7-12(9)14(17)18)21(19,20)15-6-5-10(2)13(15)8-16/h3-4,7,10,13,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZEKZPGAFGFRMFP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.08
Rot. Bonds4

About 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid

5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid (PubChem CID 102778354) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
PubChem CID102778354
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-9-3-4-11(7-12(9)14(17)18)21(19,20)15-6-5-10(2)13(15)8-16/h3-4,7,10,13,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZEKZPGAFGFRMFP-UHFFFAOYSA-N
XLogP1.08
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 102786347
[1-(4-bromophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786155
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 102919665
[3-methyl-1-[4-(methylamino)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 102782223
[1-[(2-amino-4-pyridinyl)sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102789173
[3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786318
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
[1-[4-(ethylamino)phenyl]sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102789177
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107327561

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid?
The IUPAC name of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid (CID 102778354) is 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1C(=O)O.
What is the InChIKey of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid?
The InChIKey is ZEKZPGAFGFRMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-3-4-11(7-12(9)14(17)18)21(19,20)15-6-5-10(2)13(15)8-16/h3-4,7,10,13,16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid?
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 102778354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).