1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine

C18H20ClFN2O2S — CID 22208119

IUPAC1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H20ClFN2O2S/c19-17-12-16(6-7-18(17)20)13-21-8-10-22(11-9-21)25(23,24)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyVCBDSFRWURMBTD-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.13
Rot. Bonds5

About 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine

1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine (PubChem CID 22208119) has the molecular formula C18H20ClFN2O2S and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
PubChem CID22208119
Molecular FormulaC18H20ClFN2O2S
Molecular Weight382.89 g/mol
Exact Mass382.09
IUPAC Name1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H20ClFN2O2S/c19-17-12-16(6-7-18(17)20)13-21-8-10-22(11-9-21)25(23,24)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyVCBDSFRWURMBTD-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 22208128
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CID 22208104
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
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CID 56582049
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 110399069
1-benzylsulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 26527715
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole
CID 60501515

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine (CID 22208119) is 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine is O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine?
The InChIKey is VCBDSFRWURMBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2S/c19-17-12-16(6-7-18(17)20)13-21-8-10-22(11-9-21)25(23,24)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine has a molecular weight of 382.89 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 22208119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).