4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid

C19H23N3O4S — CID 68862512

IUPAC4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(NCC3CCN(C(=O)O)CC3)nc2)cc1
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)17-5-2-15(3-6-17)16-4-7-18(21-13-16)20-12-14-8-10-22(11-9-14)19(23)24/h2-7,13-14H,8-12H2,1H3,(H,20,21)(H,23,24)
InChIKeyVUNSCPIBAKKUPY-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.95
Rot. Bonds5

About 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid

4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 68862512) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID68862512
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(NCC3CCN(C(=O)O)CC3)nc2)cc1
InChIInChI=1S/C19H23N3O4S/c1-27(25,26)17-5-2-15(3-6-17)16-4-7-18(21-13-16)20-12-14-8-10-22(11-9-14)19(23)24/h2-7,13-14H,8-12H2,1H3,(H,20,21)(H,23,24)
InChIKeyVUNSCPIBAKKUPY-UHFFFAOYSA-N
XLogP2.95
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(6-chloropyridazin-3-yl)amino]methyl]piperidine-1-carboxylic acid
CID 91243111
4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 91186698
[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 25100625
4-[5-(4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-b]pyridin-2-yl]piperidine-1-carboxylic acid
CID 123473167
4-[[5-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69051251
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819
4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylic acid
CID 67183247
[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 25100924
6-(cyclopropylmethylamino)-N,N-dimethylpyridine-3-sulfonamide
CID 113234561
4-[[(6-chloropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid
CID 87133565
4-[[5-[4-(methylsulfamoyl)phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68965618
4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69050390

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid (CID 68862512) is 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccc(NCC3CCN(C(=O)O)CC3)nc2)cc1.
What is the InChIKey of 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is VUNSCPIBAKKUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-27(25,26)17-5-2-15(3-6-17)16-4-7-18(21-13-16)20-12-14-8-10-22(11-9-14)19(23)24/h2-7,13-14H,8-12H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid?
4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68862512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).