3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide

C21H30N4O3S — CID 91903759

IUPAC3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide
SMILESCc1ccccc1S(=O)(=O)N1CCCC(CCC(=O)NCCCn2cccn2)C1
InChIInChI=1S/C21H30N4O3S/c1-18-7-2-3-9-20(18)29(27,28)25-16-4-8-19(17-25)10-11-21(26)22-12-5-14-24-15-6-13-23-24/h2-3,6-7,9,13,15,19H,4-5,8,10-12,14,16-17H2,1H3,(H,22,26)
InChIKeyNUAGLTSCGXYNLJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.58
Rot. Bonds9

About 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide

3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide (PubChem CID 91903759) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide
PubChem CID91903759
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide
SMILESCc1ccccc1S(=O)(=O)N1CCCC(CCC(=O)NCCCn2cccn2)C1
InChIInChI=1S/C21H30N4O3S/c1-18-7-2-3-9-20(18)29(27,28)25-16-4-8-19(17-25)10-11-21(26)22-12-5-14-24-15-6-13-23-24/h2-3,6-7,9,13,15,19H,4-5,8,10-12,14,16-17H2,1H3,(H,22,26)
InChIKeyNUAGLTSCGXYNLJ-UHFFFAOYSA-N
XLogP2.58
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide?
The IUPAC name of 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide (CID 91903759) is 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide.
What is the SMILES notation for 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide?
The canonical SMILES for 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide is Cc1ccccc1S(=O)(=O)N1CCCC(CCC(=O)NCCCn2cccn2)C1.
What is the InChIKey of 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide?
The InChIKey is NUAGLTSCGXYNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-18-7-2-3-9-20(18)29(27,28)25-16-4-8-19(17-25)10-11-21(26)22-12-5-14-24-15-6-13-23-24/h2-3,6-7,9,13,15,19H,4-5,8,10-12,14,16-17H2,1H3,(H,22,26).
What are the key properties of 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide?
3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide has a molecular weight of 418.56 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-(3-pyrazol-1-ylpropyl)propanamide is sourced from PubChem (CID 91903759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).