2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone

C21H24ClN3O3S2 — CID 24601965

IUPAC2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H24ClN3O3S2/c22-19-6-3-9-23-21(19)29-15-20(26)24-10-12-25(13-11-24)30(27,28)18-8-7-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13,15H2
InChIKeyGIQPDNGSJISSCT-UHFFFAOYSA-N
MW466.03 g/mol
LogP3.24
Rot. Bonds5

About 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone

2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 24601965) has the molecular formula C21H24ClN3O3S2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID24601965
Molecular FormulaC21H24ClN3O3S2
Molecular Weight466.03 g/mol
Exact Mass465.09
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H24ClN3O3S2/c22-19-6-3-9-23-21(19)29-15-20(26)24-10-12-25(13-11-24)30(27,28)18-8-7-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13,15H2
InChIKeyGIQPDNGSJISSCT-UHFFFAOYSA-N
XLogP3.24
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 7531218
quinolin-5-yl-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 26000710
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CID 24543782
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CID 34660750
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
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CID 8641292
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone
CID 112801242
1-(2-chlorophenyl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 26945246
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 9202268
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 45423400
2-anilino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 119687790

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone (CID 24601965) is 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone is O=C(CSc1ncccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is GIQPDNGSJISSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2/c22-19-6-3-9-23-21(19)29-15-20(26)24-10-12-25(13-11-24)30(27,28)18-8-7-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13,15H2.
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 466.03 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24601965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).