2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone

C21H23N3O5S2 — CID 25495575

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-2-28-16-7-9-17(10-8-16)31(26,27)24-13-11-23(12-14-24)20(25)15-30-21-22-18-5-3-4-6-19(18)29-21/h3-10H,2,11-15H2,1H3
InChIKeyTYBYLGYYBINZJF-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.85
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 25495575) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID25495575
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-2-28-16-7-9-17(10-8-16)31(26,27)24-13-11-23(12-14-24)20(25)15-30-21-22-18-5-3-4-6-19(18)29-21/h3-10H,2,11-15H2,1H3
InChIKeyTYBYLGYYBINZJF-UHFFFAOYSA-N
XLogP2.85
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
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CID 121106999
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
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2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 16550716
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854604
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 7921506
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 9347353
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 24525602
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone (CID 25495575) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is TYBYLGYYBINZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-28-16-7-9-17(10-8-16)31(26,27)24-13-11-23(12-14-24)20(25)15-30-21-22-18-5-3-4-6-19(18)29-21/h3-10H,2,11-15H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 461.57 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 25495575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).