1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

C15H19Cl2FN4O2S — CID 120877089

IUPAC1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFN4O2S.ClH/c1-20-6-5-19-15(20)14-9-18-4-7-21(14)24(22,23)10-11-2-3-13(17)12(16)8-11;/h2-3,5-6,8,14,18H,4,7,9-10H2,1H3;1H
InChIKeyLCJDOZYCZUUJFK-UHFFFAOYSA-N
MW409.31 g/mol
LogP2.11
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (PubChem CID 120877089) has the molecular formula C15H19Cl2FN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
PubChem CID120877089
Molecular FormulaC15H19Cl2FN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFN4O2S.ClH/c1-20-6-5-19-15(20)14-9-18-4-7-21(14)24(22,23)10-11-2-3-13(17)12(16)8-11;/h2-3,5-6,8,14,18H,4,7,9-10H2,1H3;1H
InChIKeyLCJDOZYCZUUJFK-UHFFFAOYSA-N
XLogP2.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894990
1-(5-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894890
1-(2-chloro-6-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894363
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581
1-cyclopropylsulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895125
1-(2-methoxyethylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine
CID 120894912
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894952
1-(2-chloro-6-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894364
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895101
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894684

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (CID 120877089) is 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is Cl.Cn1ccnc1C1CNCCN1S(=O)(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The InChIKey is LCJDOZYCZUUJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2S.ClH/c1-20-6-5-19-15(20)14-9-18-4-7-21(14)24(22,23)10-11-2-3-13(17)12(16)8-11;/h2-3,5-6,8,14,18H,4,7,9-10H2,1H3;1H.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride has a molecular weight of 409.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is sourced from PubChem (CID 120877089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).