2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid

C18H22N4O4S — CID 124946428

IUPAC2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1
InChIInChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-8-7-13(11-22)9-14-10-17(20-12-19-14)15-5-3-4-6-16(15)18(23)24/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyBYELKHJYDUIOBW-ZDUSSCGKSA-N
MW390.47 g/mol
LogP1.51
Rot. Bonds6

About 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid

2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (PubChem CID 124946428) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
PubChem CID124946428
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1
InChIInChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-8-7-13(11-22)9-14-10-17(20-12-19-14)15-5-3-4-6-16(15)18(23)24/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyBYELKHJYDUIOBW-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

2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014808
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014558
2-[3-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120233
2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid
CID 118741461
5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133790
4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 110120399
N,N-dimethyl-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidine-1-sulfonamide
CID 110099457
(3S)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 125008882
4-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124972485
(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 124989412
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidine
CID 125001125
4-(5-methyl-1H-pyrazol-3-yl)-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine
CID 110101299

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (CID 124946428) is 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is CN(C)S(=O)(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1.
What is the InChIKey of 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is BYELKHJYDUIOBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-8-7-13(11-22)9-14-10-17(20-12-19-14)15-5-3-4-6-16(15)18(23)24/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-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 2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 124946428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).