1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine

C18H20ClFN2O3S — CID 56764857

IUPAC1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine
SMILESO=S(=O)(CCOc1ccccc1)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c19-17-14-15(6-7-18(17)20)21-8-10-22(11-9-21)26(23,24)13-12-25-16-4-2-1-3-5-16/h1-7,14H,8-13H2
InChIKeyBPWXYNVJRGCQND-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.01
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine

1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine (PubChem CID 56764857) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine
PubChem CID56764857
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine
SMILESO=S(=O)(CCOc1ccccc1)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c19-17-14-15(6-7-18(17)20)21-8-10-22(11-9-21)26(23,24)13-12-25-16-4-2-1-3-5-16/h1-7,14H,8-13H2
InChIKeyBPWXYNVJRGCQND-UHFFFAOYSA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 1260301
CID 1260301
CID 57396571
CID 57396571
CID 660922
CID 660922
CID 1179548
CID 1179548
CID 1292964
CID 1292964
CID 2280662
CID 2280662
CID 22578826
CID 22578826
CID 22578846
CID 22578846
CID 57391307
CID 57391307
CID 91800814
CID 91800814
CID 16029656
CID 16029656
CID 2920125
CID 2920125

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine (CID 56764857) is 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine is O=S(=O)(CCOc1ccccc1)N1CCN(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine?
The InChIKey is BPWXYNVJRGCQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c19-17-14-15(6-7-18(17)20)21-8-10-22(11-9-21)26(23,24)13-12-25-16-4-2-1-3-5-16/h1-7,14H,8-13H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine?
1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine has a molecular weight of 398.89 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine is sourced from PubChem (CID 56764857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).