4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

C18H22N4O4S — CID 125009289

IUPAC4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CC[C@@H](Cc2nccnc2-c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-10-7-13(12-22)11-16-17(20-9-8-19-16)14-3-5-15(6-4-14)18(23)24/h3-6,8-9,13H,7,10-12H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyVBFQPQFHQMJHKB-ZDUSSCGKSA-N
MW390.47 g/mol
LogP1.51
Rot. Bonds6

About 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 125009289) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID125009289
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CC[C@@H](Cc2nccnc2-c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-10-7-13(12-22)11-16-17(20-9-8-19-16)14-3-5-15(6-4-14)18(23)24/h3-6,8-9,13H,7,10-12H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyVBFQPQFHQMJHKB-ZDUSSCGKSA-N
XLogP1.51
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210
(3R)-N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidine-1-sulfonamide
CID 124970696
4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 125019948
(3S)-3-[[3-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 125010419
4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 110120399
2-[3-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120233
N,N-dimethyl-3-[[3-(2-propan-2-ylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidine-1-sulfonamide
CID 110101531
(3R)-3-[[3-(dimethylamino)pyrazin-2-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 125014655
4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120379
N,N-dimethyl-4-[[3-(2-propan-2-ylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidine-1-sulfonamide
CID 110101741
5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133790
4-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124972485

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (CID 125009289) is 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is CN(C)S(=O)(=O)N1CC[C@@H](Cc2nccnc2-c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is VBFQPQFHQMJHKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-10-7-13(12-22)11-16-17(20-9-8-19-16)14-3-5-15(6-4-14)18(23)24/h3-6,8-9,13H,7,10-12H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 390.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 125009289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).