1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide

C21H33N3O4S — CID 46554947

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide
SMILESCCN(CC(=O)NC(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H33N3O4S/c1-6-23(14-20(25)22-15(2)3)21(26)18-9-11-24(12-10-18)29(27,28)19-8-7-16(4)17(5)13-19/h7-8,13,15,18H,6,9-12,14H2,1-5H3,(H,22,25)
InChIKeyHRPMCCDOLUACSD-UHFFFAOYSA-N
MW423.58 g/mol
LogP2.08
Rot. Bonds7

About 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide

1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide (PubChem CID 46554947) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide
PubChem CID46554947
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide
SMILESCCN(CC(=O)NC(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H33N3O4S/c1-6-23(14-20(25)22-15(2)3)21(26)18-9-11-24(12-10-18)29(27,28)19-8-7-16(4)17(5)13-19/h7-8,13,15,18H,6,9-12,14H2,1-5H3,(H,22,25)
InChIKeyHRPMCCDOLUACSD-UHFFFAOYSA-N
XLogP2.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide (CID 46554947) is 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide is CCN(CC(=O)NC(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide?
The InChIKey is HRPMCCDOLUACSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-6-23(14-20(25)22-15(2)3)21(26)18-9-11-24(12-10-18)29(27,28)19-8-7-16(4)17(5)13-19/h7-8,13,15,18H,6,9-12,14H2,1-5H3,(H,22,25).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46554947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).