1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine

C21H36N2O2S — CID 59545521

IUPAC1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H36N2O2S/c1-19(2)26(24,25)18-8-6-4-5-7-9-20-10-12-21(13-11-20)23-16-14-22(3)15-17-23/h10-13,19H,4-9,14-18H2,1-3H3
InChIKeyMLIGCBQTEOOUKV-UHFFFAOYSA-N
MW380.60 g/mol
LogP3.75
Rot. Bonds10

About 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine

1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine (PubChem CID 59545521) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine
PubChem CID59545521
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Name1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H36N2O2S/c1-19(2)26(24,25)18-8-6-4-5-7-9-20-10-12-21(13-11-20)23-16-14-22(3)15-17-23/h10-13,19H,4-9,14-18H2,1-3H3
InChIKeyMLIGCBQTEOOUKV-UHFFFAOYSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 53.75
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-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
CID 59545904
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
1-[4-(3-fluoropropyl)phenyl]-4-methylpiperazine
CID 135188571
N,N-dimethyl-4-(8-propan-2-ylsulfonyloctyl)aniline
CID 59545884
1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine
CID 142952246
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172
4-(4-chlorophenyl)-1-[4-(5-methyl-7-propan-2-ylsulfonylheptyl)phenyl]piperidin-4-ol
CID 59549844
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
4-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]morpholine
CID 170869835
5-[4-(7-propan-2-ylsulfonylheptyl)phenyl]-1,2-oxazole
CID 158606349
2-fluoro-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene
CID 59549855
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine?
The IUPAC name of 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine (CID 59545521) is 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine is CC(C)S(=O)(=O)CCCCCCCc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine?
The InChIKey is MLIGCBQTEOOUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-19(2)26(24,25)18-8-6-4-5-7-9-20-10-12-21(13-11-20)23-16-14-22(3)15-17-23/h10-13,19H,4-9,14-18H2,1-3H3.
What are the key properties of 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine?
1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine has a molecular weight of 380.60 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine is sourced from PubChem (CID 59545521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).