1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid

C14H19NO4S — CID 91671442

IUPAC1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C14H19NO4S/c1-11-3-2-4-12(9-11)10-20(18,19)15-7-5-13(6-8-15)14(16)17/h2-4,9,13H,5-8,10H2,1H3,(H,16,17)
InChIKeyNVOUWNPDUMAEMG-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.62
Rot. Bonds4

About 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid

1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid (PubChem CID 91671442) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
PubChem CID91671442
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C14H19NO4S/c1-11-3-2-4-12(9-11)10-20(18,19)15-7-5-13(6-8-15)14(16)17/h2-4,9,13H,5-8,10H2,1H3,(H,16,17)
InChIKeyNVOUWNPDUMAEMG-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 38006990
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772832
1-[(3-methylphenyl)methylsulfonyl]-N-[(2-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43916659
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide
CID 95880409
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 99951535

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid (CID 91671442) is 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid is Cc1cccc(CS(=O)(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid?
The InChIKey is NVOUWNPDUMAEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-3-2-4-12(9-11)10-20(18,19)15-7-5-13(6-8-15)14(16)17/h2-4,9,13H,5-8,10H2,1H3,(H,16,17).
What are the key properties of 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid?
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91671442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).