4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid

C20H25N3O4S — CID 67075253

IUPAC4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(CNCc2cccnc2C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-28(26,27)18-6-4-15(5-7-18)13-21-14-17-3-2-10-22-19(17)16-8-11-23(12-9-16)20(24)25/h2-7,10,16,21H,8-9,11-14H2,1H3,(H,24,25)
InChIKeyRBYLDKACQZYSIQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.63
Rot. Bonds6

About 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid

4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 67075253) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid
PubChem CID67075253
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(CNCc2cccnc2C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-28(26,27)18-6-4-15(5-7-18)13-21-14-17-3-2-10-22-19(17)16-8-11-23(12-9-16)20(24)25/h2-7,10,16,21H,8-9,11-14H2,1H3,(H,24,25)
InChIKeyRBYLDKACQZYSIQ-UHFFFAOYSA-N
XLogP2.63
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid (CID 67075253) is 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(CNCc2cccnc2C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid?
The InChIKey is RBYLDKACQZYSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-28(26,27)18-6-4-15(5-7-18)13-21-14-17-3-2-10-22-19(17)16-8-11-23(12-9-16)20(24)25/h2-7,10,16,21H,8-9,11-14H2,1H3,(H,24,25).
What are the key properties of 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid?
4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4-methylsulfonylphenyl)methylamino]methyl]-2-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67075253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).