1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

C18H18F4N2O3S — CID 31774817

IUPAC1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F4N2O3S/c19-15-2-1-3-17(12-15)28(25,26)24-10-8-23(9-11-24)13-14-4-6-16(7-5-14)27-18(20,21)22/h1-7,12H,8-11,13H2
InChIKeyKRQSAEGHOJBXQH-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 31774817) has the molecular formula C18H18F4N2O3S and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID31774817
Molecular FormulaC18H18F4N2O3S
Molecular Weight418.41 g/mol
Exact Mass418.10
IUPAC Name1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F4N2O3S/c19-15-2-1-3-17(12-15)28(25,26)24-10-8-23(9-11-24)13-14-4-6-16(7-5-14)27-18(20,21)22/h1-7,12H,8-11,13H2
InChIKeyKRQSAEGHOJBXQH-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 31035968
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
1-(2,6-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443809
1-(4-ethoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 17338187
1-(thiophen-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 17422638
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397
1-[2-(3-chlorophenoxy)ethyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 18082849
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 31774817) is 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine is O=S(=O)(c1cccc(F)c1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is KRQSAEGHOJBXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3S/c19-15-2-1-3-17(12-15)28(25,26)24-10-8-23(9-11-24)13-14-4-6-16(7-5-14)27-18(20,21)22/h1-7,12H,8-11,13H2.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 418.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 31774817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).