4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one

C18H22N2O4S2 — CID 2579712

IUPAC4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H22N2O4S2/c21-17(8-4-14-24-16-6-2-1-3-7-16)19-10-12-20(13-11-19)26(22,23)18-9-5-15-25-18/h1-3,5-7,9,15H,4,8,10-14H2
InChIKeyXNJBAIWLEMQDIB-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.44
Rot. Bonds7

About 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one

4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 2579712) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID2579712
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H22N2O4S2/c21-17(8-4-14-24-16-6-2-1-3-7-16)19-10-12-20(13-11-19)26(22,23)18-9-5-15-25-18/h1-3,5-7,9,15H,4,8,10-14H2
InChIKeyXNJBAIWLEMQDIB-UHFFFAOYSA-N
XLogP2.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one (CID 2579712) is 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one is O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is XNJBAIWLEMQDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c21-17(8-4-14-24-16-6-2-1-3-7-16)19-10-12-20(13-11-19)26(22,23)18-9-5-15-25-18/h1-3,5-7,9,15H,4,8,10-14H2.
What are the key properties of 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one?
4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 394.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2579712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).