3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid

C17H20N4O4S — CID 124943671

IUPAC3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCC[C@H]1c1cnc(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C17H20N4O4S/c1-20(2)26(24,25)21-8-4-7-16(21)15-11-18-14(10-19-15)12-5-3-6-13(9-12)17(22)23/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyBEIGDYNNZOINHN-INIZCTEOSA-N
MW376.44 g/mol
LogP1.79
Rot. Bonds5

About 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid

3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid (PubChem CID 124943671) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
PubChem CID124943671
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCC[C@H]1c1cnc(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C17H20N4O4S/c1-20(2)26(24,25)21-8-4-7-16(21)15-11-18-14(10-19-15)12-5-3-6-13(9-12)17(22)23/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyBEIGDYNNZOINHN-INIZCTEOSA-N
XLogP1.79
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124943672
3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124969408
2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid
CID 125020291
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120298
3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
N-[[6-[1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]methyl]acetamide
CID 110094766
(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616167
3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120249
N,N-dimethyl-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 110093241
4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid
CID 110096594
N,N-dimethyl-2-[6-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 110265114
(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616194

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid (CID 124943671) is 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid is CN(C)S(=O)(=O)N1CCC[C@H]1c1cnc(-c2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is BEIGDYNNZOINHN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-20(2)26(24,25)21-8-4-7-16(21)15-11-18-14(10-19-15)12-5-3-6-13(9-12)17(22)23/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 376.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 124943671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).