1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone

C16H18N2O3S2 — CID 2225174

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18N2O3S2/c19-16(13-14-5-4-12-22-14)17-8-10-18(11-9-17)23(20,21)15-6-2-1-3-7-15/h1-7,12H,8-11,13H2
InChIKeyATGKYPSRTOJTSL-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.82
Rot. Bonds4

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 2225174) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID2225174
Molecular FormulaC16H18N2O3S2
Molecular Weight350.46 g/mol
Exact Mass350.08
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18N2O3S2/c19-16(13-14-5-4-12-22-14)17-8-10-18(11-9-17)23(20,21)15-6-2-1-3-7-15/h1-7,12H,8-11,13H2
InChIKeyATGKYPSRTOJTSL-UHFFFAOYSA-N
XLogP1.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone (CID 2225174) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is ATGKYPSRTOJTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c19-16(13-14-5-4-12-22-14)17-8-10-18(11-9-17)23(20,21)15-6-2-1-3-7-15/h1-7,12H,8-11,13H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 350.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 2225174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).