3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline

C17H19N3O2S — CID 86989080

IUPAC3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
SMILESC#CCN1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C17H19N3O2S/c1-3-7-19-8-10-20(11-9-19)23(21,22)16-6-4-5-15-12-14(2)13-18-17(15)16/h1,4-6,12-13H,7-11H2,2H3
InChIKeyTZDXSVQAYKOPTC-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.48
Rot. Bonds3

About 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline

3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline (PubChem CID 86989080) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline.

Molecular Properties

Compound Name3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
PubChem CID86989080
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
SMILESC#CCN1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C17H19N3O2S/c1-3-7-19-8-10-20(11-9-19)23(21,22)16-6-4-5-15-12-14(2)13-18-17(15)16/h1,4-6,12-13H,7-11H2,2H3
InChIKeyTZDXSVQAYKOPTC-UHFFFAOYSA-N
XLogP1.48
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.48
H-Bond Donors ≤ 50
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-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline?
The IUPAC name of 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline (CID 86989080) is 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline.
What is the SMILES notation for 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline?
The canonical SMILES for 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline is C#CCN1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1.
What is the InChIKey of 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline?
The InChIKey is TZDXSVQAYKOPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-7-19-8-10-20(11-9-19)23(21,22)16-6-4-5-15-12-14(2)13-18-17(15)16/h1,4-6,12-13H,7-11H2,2H3.
What are the key properties of 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline?
3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline has a molecular weight of 329.43 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline is sourced from PubChem (CID 86989080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).