1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine

C18H30N2O3S — CID 113073446

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine
SMILESCOCCCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H30N2O3S/c1-18(2,3)16-6-8-17(9-7-16)24(21,22)20-13-11-19(12-14-20)10-5-15-23-4/h6-9H,5,10-15H2,1-4H3
InChIKeyUSDIMGZJVIYIAK-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.33
Rot. Bonds6

About 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine

1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine (PubChem CID 113073446) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine
PubChem CID113073446
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine
SMILESCOCCCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H30N2O3S/c1-18(2,3)16-6-8-17(9-7-16)24(21,22)20-13-11-19(12-14-20)10-5-15-23-4/h6-9H,5,10-15H2,1-4H3
InChIKeyUSDIMGZJVIYIAK-UHFFFAOYSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 4122071
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
1-(4-tert-butylphenyl)sulfonyl-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534091
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
1-(5-ethylthiophen-2-yl)sulfonyl-4-(3-methoxypropyl)piperazine
CID 113073430
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 142055515
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
1-(4-tert-butylphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561436
1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9044143

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine (CID 113073446) is 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine is COCCCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine?
The InChIKey is USDIMGZJVIYIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-18(2,3)16-6-8-17(9-7-16)24(21,22)20-13-11-19(12-14-20)10-5-15-23-4/h6-9H,5,10-15H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine?
1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine has a molecular weight of 354.52 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine is sourced from PubChem (CID 113073446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).