2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

C16H18N2O3S3 — CID 2713014

IUPAC2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H18N2O3S3/c19-15(13-23-14-5-2-1-3-6-14)17-8-10-18(11-9-17)24(20,21)16-7-4-12-22-16/h1-7,12H,8-11,13H2
InChIKeyPWDWGYGYRYFWJV-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.37
Rot. Bonds5

About 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 2713014) has the molecular formula C16H18N2O3S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID2713014
Molecular FormulaC16H18N2O3S3
Molecular Weight382.53 g/mol
Exact Mass382.05
IUPAC Name2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H18N2O3S3/c19-15(13-23-14-5-2-1-3-6-14)17-8-10-18(11-9-17)24(20,21)16-7-4-12-22-16/h1-7,12H,8-11,13H2
InChIKeyPWDWGYGYRYFWJV-UHFFFAOYSA-N
XLogP2.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.37
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
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
2-({4-[(3,4-Difluorophenyl)sulfonyl]piperazinyl}sulfonyl)thiophene
CID 6469577
1-[4-(Phenylsulfonyl)piperazinyl]-2-phenylthioethan-1-one
CID 2640467

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 2713014) is 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is PWDWGYGYRYFWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S3/c19-15(13-23-14-5-2-1-3-6-14)17-8-10-18(11-9-17)24(20,21)16-7-4-12-22-16/h1-7,12H,8-11,13H2.
What are the key properties of 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 382.53 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2713014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).