[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone

C28H37N3O3S — CID 27840876

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1
InChIInChI=1S/C28H37N3O3S/c1-22-6-2-3-9-26(22)21-29-16-18-30(19-17-29)28(32)24-12-14-31(15-13-24)35(33,34)27-11-10-23-7-4-5-8-25(23)20-27/h2-3,6,9-11,20,24H,4-5,7-8,12-19,21H2,1H3
InChIKeyJCVPZZCRQXXABM-UHFFFAOYSA-N
MW495.69 g/mol
LogP3.62
Rot. Bonds5

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone (PubChem CID 27840876) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
PubChem CID27840876
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1
InChIInChI=1S/C28H37N3O3S/c1-22-6-2-3-9-26(22)21-29-16-18-30(19-17-29)28(32)24-12-14-31(15-13-24)35(33,34)27-11-10-23-7-4-5-8-25(23)20-27/h2-3,6,9-11,20,24H,4-5,7-8,12-19,21H2,1H3
InChIKeyJCVPZZCRQXXABM-UHFFFAOYSA-N
XLogP3.62
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991
azepan-1-yl-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 30855869
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38992038
(4-hydroxypiperidin-1-yl)-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
CID 134014817
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1-propylpiperidin-4-yl)methanone
CID 86844277
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 29092944
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N'-(2-methylbenzoyl)piperidine-4-carbohydrazide
CID 46807195

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone (CID 27840876) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone is Cc1ccccc1CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone?
The InChIKey is JCVPZZCRQXXABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-22-6-2-3-9-26(22)21-29-16-18-30(19-17-29)28(32)24-12-14-31(15-13-24)35(33,34)27-11-10-23-7-4-5-8-25(23)20-27/h2-3,6,9-11,20,24H,4-5,7-8,12-19,21H2,1H3.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone has a molecular weight of 495.69 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 27840876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).