1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine

C19H22ClFN2O2S — CID 22208104

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
SMILESCCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C19H22ClFN2O2S/c1-2-15-3-6-17(7-4-15)26(24,25)23-11-9-22(10-12-23)14-16-5-8-19(21)18(20)13-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyYHTLCBZEZLPEBF-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.55
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine

1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine (PubChem CID 22208104) has the molecular formula C19H22ClFN2O2S and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
PubChem CID22208104
Molecular FormulaC19H22ClFN2O2S
Molecular Weight396.92 g/mol
Exact Mass396.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
SMILESCCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C19H22ClFN2O2S/c1-2-15-3-6-17(7-4-15)26(24,25)23-11-9-22(10-12-23)14-16-5-8-19(21)18(20)13-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyYHTLCBZEZLPEBF-UHFFFAOYSA-N
XLogP3.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 22208128
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
1-[(3,4-dichlorophenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 22207951
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
1-(3,4-difluorophenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113081413
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine (CID 22208104) is 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine is CCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine?
The InChIKey is YHTLCBZEZLPEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2S/c1-2-15-3-6-17(7-4-15)26(24,25)23-11-9-22(10-12-23)14-16-5-8-19(21)18(20)13-16/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine?
1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine has a molecular weight of 396.92 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 22208104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).