1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one

C23H26N4O3S2 — CID 42896335

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one
SMILESCc1nc2ccccc2nc1CSC(C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O3S2/c1-17-22(25-21-11-7-6-10-20(21)24-17)16-31-18(2)23(28)26-12-14-27(15-13-26)32(29,30)19-8-4-3-5-9-19/h3-11,18H,12-16H2,1-2H3
InChIKeyZDVDYJOOHQMNLZ-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.09
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one (PubChem CID 42896335) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one
PubChem CID42896335
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one
SMILESCc1nc2ccccc2nc1CSC(C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O3S2/c1-17-22(25-21-11-7-6-10-20(21)24-17)16-31-18(2)23(28)26-12-14-27(15-13-26)32(29,30)19-8-4-3-5-9-19/h3-11,18H,12-16H2,1-2H3
InChIKeyZDVDYJOOHQMNLZ-UHFFFAOYSA-N
XLogP3.09
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one with MolForge

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Related Compounds

ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate
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1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
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2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
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CID 55339510
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
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CID 26372294
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(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430
6-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one (CID 42896335) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one is Cc1nc2ccccc2nc1CSC(C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one?
The InChIKey is ZDVDYJOOHQMNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-17-22(25-21-11-7-6-10-20(21)24-17)16-31-18(2)23(28)26-12-14-27(15-13-26)32(29,30)19-8-4-3-5-9-19/h3-11,18H,12-16H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one has a molecular weight of 470.62 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 42896335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).