1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

C15H17ClF4N4O2S — CID 120895101

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C15H16F4N4O2S.ClH/c1-22-6-5-21-14(22)12-9-20-4-7-23(12)26(24,25)13-8-10(15(17,18)19)2-3-11(13)16;/h2-3,5-6,8,12,20H,4,7,9H2,1H3;1H
InChIKeyRTGCASIARRQYSK-UHFFFAOYSA-N
MW428.84 g/mol
LogP2.34
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (PubChem CID 120895101) has the molecular formula C15H17ClF4N4O2S and a molecular weight of 428.84 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
PubChem CID120895101
Molecular FormulaC15H17ClF4N4O2S
Molecular Weight428.84 g/mol
Exact Mass428.07
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C15H16F4N4O2S.ClH/c1-22-6-5-21-14(22)12-9-20-4-7-23(12)26(24,25)13-8-10(15(17,18)19)2-3-11(13)16;/h2-3,5-6,8,12,20H,4,7,9H2,1H3;1H
InChIKeyRTGCASIARRQYSK-UHFFFAOYSA-N
XLogP2.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylimidazol-2-yl)-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120894631
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894990
1-(2,4-difluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894343
1-(2,4-difluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894344
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(5-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894890
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894952
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894684
1-(2-chloro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120895074
methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894717
1-(3-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894523

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (CID 120895101) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is Cl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The InChIKey is RTGCASIARRQYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N4O2S.ClH/c1-22-6-5-21-14(22)12-9-20-4-7-23(12)26(24,25)13-8-10(15(17,18)19)2-3-11(13)16;/h2-3,5-6,8,12,20H,4,7,9H2,1H3;1H.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride has a molecular weight of 428.84 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is sourced from PubChem (CID 120895101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).