2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

C13H24N4O3S — CID 86808826

IUPAC2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCS(=O)(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C13H24N4O3S/c1-10-8-17(9-11(2)20-10)21(18,19)5-4-14-6-13-7-15-16-12(13)3/h7,10-11,14H,4-6,8-9H2,1-3H3,(H,15,16)
InChIKeyMBBPVIRWNRITHD-UHFFFAOYSA-N
MW316.43 g/mol
LogP0.25
Rot. Bonds6

About 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 86808826) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID86808826
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCS(=O)(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C13H24N4O3S/c1-10-8-17(9-11(2)20-10)21(18,19)5-4-14-6-13-7-15-16-12(13)3/h7,10-11,14H,4-6,8-9H2,1-3H3,(H,15,16)
InChIKeyMBBPVIRWNRITHD-UHFFFAOYSA-N
XLogP0.25
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 50.25
H-Bond Donors ≤ 52
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 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 86808826) is 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1[nH]ncc1CNCCS(=O)(=O)N1CC(C)OC(C)C1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is MBBPVIRWNRITHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-10-8-17(9-11(2)20-10)21(18,19)5-4-14-6-13-7-15-16-12(13)3/h7,10-11,14H,4-6,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 316.43 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 86808826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).