2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone

C24H25N3O5S2 — CID 46583477

IUPAC2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)c1ccc(O)cc1O
InChIInChI=1S/C24H25N3O5S2/c28-19-6-8-21(22(29)14-19)23(30)17-33-24-9-7-20(15-25-24)34(31,32)27-12-10-26(11-13-27)16-18-4-2-1-3-5-18/h1-9,14-15,28-29H,10-13,16-17H2
InChIKeyBVBSJBAKTOAOSL-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.97
Rot. Bonds8

About 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone

2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone (PubChem CID 46583477) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
PubChem CID46583477
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)c1ccc(O)cc1O
InChIInChI=1S/C24H25N3O5S2/c28-19-6-8-21(22(29)14-19)23(30)17-33-24-9-7-20(15-25-24)34(31,32)27-12-10-26(11-13-27)16-18-4-2-1-3-5-18/h1-9,14-15,28-29H,10-13,16-17H2
InChIKeyBVBSJBAKTOAOSL-UHFFFAOYSA-N
XLogP2.97
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone with MolForge

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Related Compounds

2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 8877841
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7774854
1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976708
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-1-naphthalen-2-ylethanone
CID 38974013
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
1-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976769
1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969662
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7778912
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 38969413
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone (CID 46583477) is 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone is O=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)c1ccc(O)cc1O.
What is the InChIKey of 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The InChIKey is BVBSJBAKTOAOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c28-19-6-8-21(22(29)14-19)23(30)17-33-24-9-7-20(15-25-24)34(31,32)27-12-10-26(11-13-27)16-18-4-2-1-3-5-18/h1-9,14-15,28-29H,10-13,16-17H2.
What are the key properties of 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone has a molecular weight of 499.61 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 46583477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).