1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine

C22H28N2O2S — CID 113073961

IUPAC1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
SMILESCc1cccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
InChIInChI=1S/C22H28N2O2S/c1-18-5-4-6-19(15-18)17-23-11-13-24(14-12-23)27(25,26)22-10-9-20-7-2-3-8-21(20)16-22/h4-6,9-10,15-16H,2-3,7-8,11-14,17H2,1H3
InChIKeyZDQBOSIOEKRUEZ-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.38
Rot. Bonds4

About 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine

1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine (PubChem CID 113073961) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
PubChem CID113073961
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
SMILESCc1cccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
InChIInChI=1S/C22H28N2O2S/c1-18-5-4-6-19(15-18)17-23-11-13-24(14-12-23)27(25,26)22-10-9-20-7-2-3-8-21(20)16-22/h4-6,9-10,15-16H,2-3,7-8,11-14,17H2,1H3
InChIKeyZDQBOSIOEKRUEZ-UHFFFAOYSA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-[(3-methylphenyl)methyl]piperazine
CID 55361889
1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 29352357
N-cyclopentyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 25040953
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110398823
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27639550

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine (CID 113073961) is 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine is Cc1cccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The InChIKey is ZDQBOSIOEKRUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-18-5-4-6-19(15-18)17-23-11-13-24(14-12-23)27(25,26)22-10-9-20-7-2-3-8-21(20)16-22/h4-6,9-10,15-16H,2-3,7-8,11-14,17H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine has a molecular weight of 384.55 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine is sourced from PubChem (CID 113073961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).