1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C12H23N3O5S — CID 122122212

IUPAC1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCS(=O)(=O)NCCNC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H23N3O5S/c1-3-21(19,20)14-5-4-13-12(18)15-7-9(2)6-10(8-15)11(16)17/h9-10,14H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyAWBZCNQASXQBFN-UHFFFAOYSA-N
MW321.40 g/mol
LogP-0.32
Rot. Bonds6

About 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122122212) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122122212
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCS(=O)(=O)NCCNC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H23N3O5S/c1-3-21(19,20)14-5-4-13-12(18)15-7-9(2)6-10(8-15)11(16)17/h9-10,14H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyAWBZCNQASXQBFN-UHFFFAOYSA-N
XLogP-0.32
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122079
1-(4-ethoxybutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122316
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-(4-methoxybutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122197
1-[(3-ethoxy-4-methylpentyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123015
1-[(7-methoxy-7-oxoheptyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122282
1-[2-(2-ethylpiperidin-1-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122853
5-methyl-1-[(4-methylcyclohexyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122424
1-(2,3-dimethylbutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122879
5-methyl-1-(2,2,3,3-tetramethylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 122123942
5-methyl-1-[(1-methylsulfonylcyclopentyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123824
1-[2-(1-methoxycyclobutyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123956

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122122212) is 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CCS(=O)(=O)NCCNC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is AWBZCNQASXQBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-3-21(19,20)14-5-4-13-12(18)15-7-9(2)6-10(8-15)11(16)17/h9-10,14H,3-8H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122122212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).