2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone

C27H33N3O4S — CID 24682294

IUPAC2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CC=C(c2ccc(O)cc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C27H33N3O4S/c31-25-8-5-22(6-9-25)23-11-13-28(14-12-23)20-27(32)29-15-17-30(18-16-29)35(33,34)26-10-7-21-3-1-2-4-24(21)19-26/h5-11,19,31H,1-4,12-18,20H2
InChIKeyLOECXEMMIGJVJN-UHFFFAOYSA-N
MW495.65 g/mol
LogP2.89
Rot. Bonds5

About 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone

2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 24682294) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID24682294
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CC=C(c2ccc(O)cc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C27H33N3O4S/c31-25-8-5-22(6-9-25)23-11-13-28(14-12-23)20-27(32)29-15-17-30(18-16-29)35(33,34)26-10-7-21-3-1-2-4-24(21)19-26/h5-11,19,31H,1-4,12-18,20H2
InChIKeyLOECXEMMIGJVJN-UHFFFAOYSA-N
XLogP2.89
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540280
4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 55682484
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
2-[(2R)-2-methylpiperidin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623032
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 17430046
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 26009196
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone (CID 24682294) is 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone is O=C(CN1CC=C(c2ccc(O)cc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is LOECXEMMIGJVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c31-25-8-5-22(6-9-25)23-11-13-28(14-12-23)20-27(32)29-15-17-30(18-16-29)35(33,34)26-10-7-21-3-1-2-4-24(21)19-26/h5-11,19,31H,1-4,12-18,20H2.
What are the key properties of 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 495.65 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24682294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).