1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone

C20H23ClN2O3S2 — CID 2706297

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccccc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN2O3S2/c1-16-4-2-3-5-17(16)14-27-15-20(24)22-10-12-23(13-11-22)28(25,26)19-8-6-18(21)7-9-19/h2-9H,10-15H2,1H3
InChIKeyYBICRPRIARCBHR-UHFFFAOYSA-N
MW439.00 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone (PubChem CID 2706297) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
PubChem CID2706297
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccccc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN2O3S2/c1-16-4-2-3-5-17(16)14-27-15-20(24)22-10-12-23(13-11-22)28(25,26)19-8-6-18(21)7-9-19/h2-9H,10-15H2,1H3
InChIKeyYBICRPRIARCBHR-UHFFFAOYSA-N
XLogP3.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 24536783
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 126331771
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645934
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46797516
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 27562218
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone (CID 2706297) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone is Cc1ccccc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is YBICRPRIARCBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c1-16-4-2-3-5-17(16)14-27-15-20(24)22-10-12-23(13-11-22)28(25,26)19-8-6-18(21)7-9-19/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 439.00 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 2706297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).