1-hexylsulfonyl-4-(3-methylphenyl)piperazine

C17H28N2O2S — CID 166955658

IUPAC1-hexylsulfonyl-4-(3-methylphenyl)piperazine
SMILESCCCCCCS(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C17H28N2O2S/c1-3-4-5-6-14-22(20,21)19-12-10-18(11-13-19)17-9-7-8-16(2)15-17/h7-9,15H,3-6,10-14H2,1-2H3
InChIKeyAVRVWGWGBKFHSN-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.03
Rot. Bonds7

About 1-hexylsulfonyl-4-(3-methylphenyl)piperazine

1-hexylsulfonyl-4-(3-methylphenyl)piperazine (PubChem CID 166955658) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-hexylsulfonyl-4-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name1-hexylsulfonyl-4-(3-methylphenyl)piperazine
PubChem CID166955658
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1-hexylsulfonyl-4-(3-methylphenyl)piperazine
SMILESCCCCCCS(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C17H28N2O2S/c1-3-4-5-6-14-22(20,21)19-12-10-18(11-13-19)17-9-7-8-16(2)15-17/h7-9,15H,3-6,10-14H2,1-2H3
InChIKeyAVRVWGWGBKFHSN-UHFFFAOYSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butylsulfonyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110819058
1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
CID 113077343
1-(3-bromophenyl)-4-propylsulfonylpiperazine
CID 113079446
4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175781
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]thiophene-2-carboxamide
CID 42175855
4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
CID 87512305
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-4-phenylbutanamide
CID 42175850
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-phenoxyacetamide
CID 42175822
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-thiophen-2-ylacetamide
CID 42175849
2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
CID 42175839

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfonyl-4-(3-methylphenyl)piperazine?
The IUPAC name of 1-hexylsulfonyl-4-(3-methylphenyl)piperazine (CID 166955658) is 1-hexylsulfonyl-4-(3-methylphenyl)piperazine.
What is the SMILES notation for 1-hexylsulfonyl-4-(3-methylphenyl)piperazine?
The canonical SMILES for 1-hexylsulfonyl-4-(3-methylphenyl)piperazine is CCCCCCS(=O)(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 1-hexylsulfonyl-4-(3-methylphenyl)piperazine?
The InChIKey is AVRVWGWGBKFHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-3-4-5-6-14-22(20,21)19-12-10-18(11-13-19)17-9-7-8-16(2)15-17/h7-9,15H,3-6,10-14H2,1-2H3.
What are the key properties of 1-hexylsulfonyl-4-(3-methylphenyl)piperazine?
1-hexylsulfonyl-4-(3-methylphenyl)piperazine has a molecular weight of 324.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfonyl-4-(3-methylphenyl)piperazine is sourced from PubChem (CID 166955658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).