1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

C22H28ClFN2O3S — CID 35202129

IUPAC1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28ClFN2O3S/c1-3-4-5-14-29-21-15-17(2)20(23)16-22(21)30(27,28)26-12-10-25(11-13-26)19-8-6-18(24)7-9-19/h6-9,15-16H,3-5,10-14H2,1-2H3
InChIKeyBCQNDMDXYOBMDH-UHFFFAOYSA-N
MW455.00 g/mol
LogP4.87
Rot. Bonds8

About 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 35202129) has the molecular formula C22H28ClFN2O3S and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID35202129
Molecular FormulaC22H28ClFN2O3S
Molecular Weight455.00 g/mol
Exact Mass454.15
IUPAC Name1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28ClFN2O3S/c1-3-4-5-14-29-21-15-17(2)20(23)16-22(21)30(27,28)26-12-10-25(11-13-26)19-8-6-18(24)7-9-19/h6-9,15-16H,3-5,10-14H2,1-2H3
InChIKeyBCQNDMDXYOBMDH-UHFFFAOYSA-N
XLogP4.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 35202129) is 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is BCQNDMDXYOBMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O3S/c1-3-4-5-14-29-21-15-17(2)20(23)16-22(21)30(27,28)26-12-10-25(11-13-26)19-8-6-18(24)7-9-19/h6-9,15-16H,3-5,10-14H2,1-2H3.
What are the key properties of 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 455.00 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-2-pentoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 35202129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).