1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine

C17H24N2O2S — CID 86794877

IUPAC1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(CCCS(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C17H24N2O2S/c1-3-8-18-10-12-19(13-11-18)9-5-14-22(20,21)17-7-4-6-16(2)15-17/h1,4,6-7,15H,5,8-14H2,2H3
InChIKeyDWGHWXHEEYEGND-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.41
Rot. Bonds6

About 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine

1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine (PubChem CID 86794877) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine.

Molecular Properties

Compound Name1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
PubChem CID86794877
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(CCCS(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C17H24N2O2S/c1-3-8-18-10-12-19(13-11-18)9-5-14-22(20,21)17-7-4-6-16(2)15-17/h1,4,6-7,15H,5,8-14H2,2H3
InChIKeyDWGHWXHEEYEGND-UHFFFAOYSA-N
XLogP1.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.41
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 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine?
The IUPAC name of 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine (CID 86794877) is 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine.
What is the SMILES notation for 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine?
The canonical SMILES for 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine is C#CCN1CCN(CCCS(=O)(=O)c2cccc(C)c2)CC1.
What is the InChIKey of 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine?
The InChIKey is DWGHWXHEEYEGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-8-18-10-12-19(13-11-18)9-5-14-22(20,21)17-7-4-6-16(2)15-17/h1,4,6-7,15H,5,8-14H2,2H3.
What are the key properties of 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine?
1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine has a molecular weight of 320.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine is sourced from PubChem (CID 86794877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).