4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid

C16H17N3O4S — CID 124945130

IUPAC4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
SMILESCS(=O)(=O)N1CCC[C@H]1c1cncc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C16H17N3O4S/c1-24(22,23)19-8-2-3-15(19)14-10-17-9-13(18-14)11-4-6-12(7-5-11)16(20)21/h4-7,9-10,15H,2-3,8H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyBOTCAABWNWRXSF-HNNXBMFYSA-N
MW347.40 g/mol
LogP1.94
Rot. Bonds4

About 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid

4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid (PubChem CID 124945130) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
PubChem CID124945130
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
SMILESCS(=O)(=O)N1CCC[C@H]1c1cncc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C16H17N3O4S/c1-24(22,23)19-8-2-3-15(19)14-10-17-9-13(18-14)11-4-6-12(7-5-11)16(20)21/h4-7,9-10,15H,2-3,8H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyBOTCAABWNWRXSF-HNNXBMFYSA-N
XLogP1.94
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid
CID 110096594
4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid
CID 110112232
3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124969408
4-[6-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124987095
2-(3-methylimidazol-4-yl)-6-(1-methylsulfonylpyrrolidin-2-yl)pyridine
CID 110131868
5-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125005344
3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 110120276
3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid
CID 66510110
2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-6-(1H-pyrazol-5-yl)pyridine
CID 124993531
2-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyridine
CID 125001106
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid (CID 124945130) is 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid is CS(=O)(=O)N1CCC[C@H]1c1cncc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is BOTCAABWNWRXSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-24(22,23)19-8-2-3-15(19)14-10-17-9-13(18-14)11-4-6-12(7-5-11)16(20)21/h4-7,9-10,15H,2-3,8H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 347.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 124945130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).