2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

C21H24N2O3S2 — CID 75460097

IUPAC2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H24N2O3S2/c1-18-7-5-6-10-20(18)27-17-21(24)22-12-14-23(15-13-22)28(25,26)16-11-19-8-3-2-4-9-19/h2-11,16H,12-15,17H2,1H3/b16-11+
InChIKeyDMIJXAHIYHTNSH-LFIBNONCSA-N
MW416.57 g/mol
LogP3.23
Rot. Bonds6

About 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 75460097) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID75460097
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H24N2O3S2/c1-18-7-5-6-10-20(18)27-17-21(24)22-12-14-23(15-13-22)28(25,26)16-11-19-8-3-2-4-9-19/h2-11,16H,12-15,17H2,1H3/b16-11+
InChIKeyDMIJXAHIYHTNSH-LFIBNONCSA-N
XLogP3.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460100
2-(4-chlorophenyl)sulfanyl-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 74285453
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 27562218
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid
CID 43521252
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 9369660
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (CID 75460097) is 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is Cc1ccccc1SCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DMIJXAHIYHTNSH-LFIBNONCSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-18-7-5-6-10-20(18)27-17-21(24)22-12-14-23(15-13-22)28(25,26)16-11-19-8-3-2-4-9-19/h2-11,16H,12-15,17H2,1H3/b16-11+.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 416.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 75460097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).