4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid

C19H24N4O4S — CID 110120399

IUPAC4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCCC(Cc2cc(-c3ccc(C(=O)O)cc3)ncn2)C1
InChIInChI=1S/C19H24N4O4S/c1-22(2)28(26,27)23-9-3-4-14(12-23)10-17-11-18(21-13-20-17)15-5-7-16(8-6-15)19(24)25/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyRDLJDRZNYMLLPJ-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.90
Rot. Bonds6

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

4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (PubChem CID 110120399) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
PubChem CID110120399
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCCC(Cc2cc(-c3ccc(C(=O)O)cc3)ncn2)C1
InChIInChI=1S/C19H24N4O4S/c1-22(2)28(26,27)23-9-3-4-14(12-23)10-17-11-18(21-13-20-17)15-5-7-16(8-6-15)19(24)25/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyRDLJDRZNYMLLPJ-UHFFFAOYSA-N
XLogP1.90
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124972485
5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133790
4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 125019948
2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124946428
(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 124989412
4-[6-(piperidin-3-ylmethyl)pyrimidin-4-yl]benzoic acid
CID 110096548
4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125009289
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
(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 124947593
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 124995645
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (CID 110120399) is 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is CN(C)S(=O)(=O)N1CCCC(Cc2cc(-c3ccc(C(=O)O)cc3)ncn2)C1.
What is the InChIKey of 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is RDLJDRZNYMLLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-22(2)28(26,27)23-9-3-4-14(12-23)10-17-11-18(21-13-20-17)15-5-7-16(8-6-15)19(24)25/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 404.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110120399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).