3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine

C14H18N2O3S — CID 60844274

IUPAC3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine
SMILESCC1CN(S(=O)(=O)c2cccc(C#CCN)c2)CCO1
InChIInChI=1S/C14H18N2O3S/c1-12-11-16(8-9-19-12)20(17,18)14-6-2-4-13(10-14)5-3-7-15/h2,4,6,10,12H,7-9,11,15H2,1H3
InChIKeyRJEVYPITRYTMPX-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.41
Rot. Bonds2

About 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine

3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine (PubChem CID 60844274) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine
PubChem CID60844274
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine
SMILESCC1CN(S(=O)(=O)c2cccc(C#CCN)c2)CCO1
InChIInChI=1S/C14H18N2O3S/c1-12-11-16(8-9-19-12)20(17,18)14-6-2-4-13(10-14)5-3-7-15/h2,4,6,10,12H,7-9,11,15H2,1H3
InChIKeyRJEVYPITRYTMPX-UHFFFAOYSA-N
XLogP0.41
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine (CID 60844274) is 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine is CC1CN(S(=O)(=O)c2cccc(C#CCN)c2)CCO1.
What is the InChIKey of 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine?
The InChIKey is RJEVYPITRYTMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-12-11-16(8-9-19-12)20(17,18)14-6-2-4-13(10-14)5-3-7-15/h2,4,6,10,12H,7-9,11,15H2,1H3.
What are the key properties of 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine?
3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine has a molecular weight of 294.38 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60844274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).