1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine

C22H38N2O2S — CID 59545904

IUPAC1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H38N2O2S/c1-22(2,3)27(25,26)19-9-7-5-6-8-10-20-11-13-21(14-12-20)24-17-15-23(4)16-18-24/h11-14H,5-10,15-19H2,1-4H3
InChIKeyHDJLGEHOCQBKSL-UHFFFAOYSA-N
MW394.63 g/mol
LogP4.14
Rot. Bonds9

About 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine

1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine (PubChem CID 59545904) has the molecular formula C22H38N2O2S and a molecular weight of 394.63 g/mol. Its IUPAC name is 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
PubChem CID59545904
Molecular FormulaC22H38N2O2S
Molecular Weight394.63 g/mol
Exact Mass394.27
IUPAC Name1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H38N2O2S/c1-22(2,3)27(25,26)19-9-7-5-6-8-10-20-11-13-21(14-12-20)24-17-15-23(4)16-18-24/h11-14H,5-10,15-19H2,1-4H3
InChIKeyHDJLGEHOCQBKSL-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine
CID 59545521
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate
CID 59546376
1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine
CID 142952246
1-[4-(3-fluoropropyl)phenyl]-4-methylpiperazine
CID 135188571
4-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxane
CID 158454649
4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488
4-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]morpholine
CID 170869835
7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
CID 58144917
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide
CID 59230957
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine (CID 59545904) is 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine is CN1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine?
The InChIKey is HDJLGEHOCQBKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2S/c1-22(2,3)27(25,26)19-9-7-5-6-8-10-20-11-13-21(14-12-20)24-17-15-23(4)16-18-24/h11-14H,5-10,15-19H2,1-4H3.
What are the key properties of 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine?
1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine has a molecular weight of 394.63 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine is sourced from PubChem (CID 59545904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).