1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine

C22H30N2O4S — CID 35203146

IUPAC1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C22H30N2O4S/c1-4-5-16-28-22-11-10-21(17-18(22)2)29(25,26)24-14-12-23(13-15-24)19-6-8-20(27-3)9-7-19/h6-11,17H,4-5,12-16H2,1-3H3
InChIKeyCWVTZCAFLSPDIL-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.69
Rot. Bonds8

About 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine

1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine (PubChem CID 35203146) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
PubChem CID35203146
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C22H30N2O4S/c1-4-5-16-28-22-11-10-21(17-18(22)2)29(25,26)24-14-12-23(13-15-24)19-6-8-20(27-3)9-7-19/h6-11,17H,4-5,12-16H2,1-3H3
InChIKeyCWVTZCAFLSPDIL-UHFFFAOYSA-N
XLogP3.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 91669896
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 91670225
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 100671557
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 91670116
1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
CID 87027482
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669821
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylaniline
CID 113078794
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine (CID 35203146) is 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine is CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C.
What is the InChIKey of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The InChIKey is CWVTZCAFLSPDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-4-5-16-28-22-11-10-21(17-18(22)2)29(25,26)24-14-12-23(13-15-24)19-6-8-20(27-3)9-7-19/h6-11,17H,4-5,12-16H2,1-3H3.
What are the key properties of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine?
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine has a molecular weight of 418.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 35203146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).