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

C17H20N2O3S3 — CID 8638777

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20N2O3S3/c20-17(14-23-13-15-5-4-12-24-15)18-8-10-19(11-9-18)25(21,22)16-6-2-1-3-7-16/h1-7,12H,8-11,13-14H2
InChIKeyJLHJEPXVRFJMPT-UHFFFAOYSA-N
MW396.56 g/mol
LogP2.51
Rot. Bonds6

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

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone (PubChem CID 8638777) has the molecular formula C17H20N2O3S3 and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
PubChem CID8638777
Molecular FormulaC17H20N2O3S3
Molecular Weight396.56 g/mol
Exact Mass396.06
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20N2O3S3/c20-17(14-23-13-15-5-4-12-24-15)18-8-10-19(11-9-18)25(21,22)16-6-2-1-3-7-16/h1-7,12H,8-11,13-14H2
InChIKeyJLHJEPXVRFJMPT-UHFFFAOYSA-N
XLogP2.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[(4-fluorophenyl)thio]ethanone
CID 2080448
3-(4-Chlorophenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2094713
1-(Phenylsulfonyl)-4-(2-thienylacetyl)piperazine
CID 2225174
2-Phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2713014
1-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8933943
3-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 9087029
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 18105480
1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 2971495
2-(4-Methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4787369
(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 8924480
1-[(4-Fluorophenyl)sulfonyl]-4-(thien-2-ylacetyl)piperazine
CID 4410795
1-[4-(Phenylsulfonyl)piperazinyl]-2-phenylthioethan-1-one
CID 2640467

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone (CID 8638777) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone is O=C(CSCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone?
The InChIKey is JLHJEPXVRFJMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S3/c20-17(14-23-13-15-5-4-12-24-15)18-8-10-19(11-9-18)25(21,22)16-6-2-1-3-7-16/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone has a molecular weight of 396.56 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 8638777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).