6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide

C27H37N3O3S — CID 11283795

IUPAC6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
SMILESCS(=O)(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIInChI=1S/C27H37N3O3S/c1-34(32,33)26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31)
InChIKeyNXWSVHVNLWEBAY-UHFFFAOYSA-N
MW483.68 g/mol
LogP3.97
Rot. Bonds9

About 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide

6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide (PubChem CID 11283795) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide.

Molecular Properties

Compound Name6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
PubChem CID11283795
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
SMILESCS(=O)(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIInChI=1S/C27H37N3O3S/c1-34(32,33)26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31)
InChIKeyNXWSVHVNLWEBAY-UHFFFAOYSA-N
XLogP3.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The IUPAC name of 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide (CID 11283795) is 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide.
What is the SMILES notation for 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The canonical SMILES for 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide is CS(=O)(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1.
What is the InChIKey of 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The InChIKey is NXWSVHVNLWEBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-34(32,33)26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31).
What are the key properties of 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide has a molecular weight of 483.68 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide is sourced from PubChem (CID 11283795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).