3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H34N2O4S — CID 39271680

IUPAC3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCOCC(C)C)CC2)c1C
InChIInChI=1S/C21H34N2O4S/c1-15(2)14-27-12-7-20(24)22-8-10-23(11-9-22)28(25,26)21-18(5)16(3)13-17(4)19(21)6/h13,15H,7-12,14H2,1-6H3
InChIKeyAZGUAZSBSGYLQQ-UHFFFAOYSA-N
MW410.58 g/mol
LogP2.82
Rot. Bonds7

About 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 39271680) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID39271680
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCOCC(C)C)CC2)c1C
InChIInChI=1S/C21H34N2O4S/c1-15(2)14-27-12-7-20(24)22-8-10-23(11-9-22)28(25,26)21-18(5)16(3)13-17(4)19(21)6/h13,15H,7-12,14H2,1-6H3
InChIKeyAZGUAZSBSGYLQQ-UHFFFAOYSA-N
XLogP2.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.82
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

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 78872388
2-amino-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265641
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55687787
[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl] 2-ethoxyacetate
CID 9289619
1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405047
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9221068
5,5-dimethyl-3-[4-oxo-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 38073079
N-[4-oxo-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-2-yl]benzamide
CID 46689755
N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 38073776
N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 2688191
4-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethoxy]benzamide
CID 55403236
N-(2-methylpropyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747802

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 39271680) is 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCOCC(C)C)CC2)c1C.
What is the InChIKey of 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is AZGUAZSBSGYLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-15(2)14-27-12-7-20(24)22-8-10-23(11-9-22)28(25,26)21-18(5)16(3)13-17(4)19(21)6/h13,15H,7-12,14H2,1-6H3.
What are the key properties of 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 410.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 39271680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).