1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine

C18H20ClFN2O2S — CID 9443410

IUPAC1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H20ClFN2O2S/c19-17-7-4-8-18(20)16(17)13-21-9-11-22(12-10-21)25(23,24)14-15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyAZIOFFQNNRKCFA-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.13
Rot. Bonds5

About 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine

1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine (PubChem CID 9443410) has the molecular formula C18H20ClFN2O2S and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
PubChem CID9443410
Molecular FormulaC18H20ClFN2O2S
Molecular Weight382.89 g/mol
Exact Mass382.09
IUPAC Name1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H20ClFN2O2S/c19-17-7-4-8-18(20)16(17)13-21-9-11-22(12-10-21)25(23,24)14-15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyAZIOFFQNNRKCFA-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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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine (CID 9443410) is 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine is O=S(=O)(Cc1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The InChIKey is AZIOFFQNNRKCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2S/c19-17-7-4-8-18(20)16(17)13-21-9-11-22(12-10-21)25(23,24)14-15-5-2-1-3-6-15/h1-8H,9-14H2.
What are the key properties of 1-benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 9443410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).