4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid

C20H25N3O4S — CID 125019948

IUPAC4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCC[C@H](Cc2cccnc2-c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H25N3O4S/c1-22(2)28(26,27)23-12-4-5-15(14-23)13-18-6-3-11-21-19(18)16-7-9-17(10-8-16)20(24)25/h3,6-11,15H,4-5,12-14H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyXZNCKHAXXJFKIQ-OAHLLOKOSA-N
MW403.50 g/mol
LogP2.51
Rot. Bonds6

About 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid

4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 125019948) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID125019948
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCC[C@H](Cc2cccnc2-c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H25N3O4S/c1-22(2)28(26,27)23-12-4-5-15(14-23)13-18-6-3-11-21-19(18)16-7-9-17(10-8-16)20(24)25/h3,6-11,15H,4-5,12-14H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyXZNCKHAXXJFKIQ-OAHLLOKOSA-N
XLogP2.51
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125009289
4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120379
3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120284
2-[3-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120233
4-[6-[[1-(dimethylsulfamoyl)piperidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 110120399
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210
(3R)-3-[[3-(dimethylamino)pyrazin-2-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 125014655
N,N-dimethyl-3-[[3-(2-propan-2-ylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidine-1-sulfonamide
CID 110101531
(3S)-3-[2-(2-fluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 26393154
(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 124947593
3-[3-[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzamide
CID 95819022
5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133790

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid (CID 125019948) is 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid is CN(C)S(=O)(=O)N1CCC[C@H](Cc2cccnc2-c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is XZNCKHAXXJFKIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-22(2)28(26,27)23-12-4-5-15(14-23)13-18-6-3-11-21-19(18)16-7-9-17(10-8-16)20(24)25/h3,6-11,15H,4-5,12-14H2,1-2H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid?
4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 403.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 125019948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).