1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine

C19H21Cl2FN2O3S — CID 16884391

IUPAC1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine
SMILESO=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C19H21Cl2FN2O3S/c20-17-3-1-4-18(19(17)21)23-9-11-24(12-10-23)28(25,26)14-2-13-27-16-7-5-15(22)6-8-16/h1,3-8H,2,9-14H2
InChIKeyAQDPPVUVMGSQIC-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.05
Rot. Bonds7

About 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine

1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine (PubChem CID 16884391) has the molecular formula C19H21Cl2FN2O3S and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine
PubChem CID16884391
Molecular FormulaC19H21Cl2FN2O3S
Molecular Weight447.36 g/mol
Exact Mass446.06
IUPAC Name1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine
SMILESO=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C19H21Cl2FN2O3S/c20-17-3-1-4-18(19(17)21)23-9-11-24(12-10-23)28(25,26)14-2-13-27-16-7-5-15(22)6-8-16/h1,3-8H,2,9-14H2
InChIKeyAQDPPVUVMGSQIC-UHFFFAOYSA-N
XLogP4.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.05
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-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine?
The IUPAC name of 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine (CID 16884391) is 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine?
The canonical SMILES for 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine is O=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine?
The InChIKey is AQDPPVUVMGSQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN2O3S/c20-17-3-1-4-18(19(17)21)23-9-11-24(12-10-23)28(25,26)14-2-13-27-16-7-5-15(22)6-8-16/h1,3-8H,2,9-14H2.
What are the key properties of 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine?
1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine has a molecular weight of 447.36 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine is sourced from PubChem (CID 16884391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).