4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline

C18H17F6N3O2S — CID 21314935

IUPAC4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H17F6N3O2S/c19-17(20,21)12-9-13(18(22,23)24)11-15(10-12)26-5-7-27(8-6-26)30(28,29)16-3-1-14(25)2-4-16/h1-4,9-11H,5-8,25H2
InChIKeyRSWQKZZMPUKQOU-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.82
Rot. Bonds3

About 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline

4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline (PubChem CID 21314935) has the molecular formula C18H17F6N3O2S and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
PubChem CID21314935
Molecular FormulaC18H17F6N3O2S
Molecular Weight453.41 g/mol
Exact Mass453.09
IUPAC Name4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H17F6N3O2S/c19-17(20,21)12-9-13(18(22,23)24)11-15(10-12)26-5-7-27(8-6-26)30(28,29)16-3-1-14(25)2-4-16/h1-4,9-11H,5-8,25H2
InChIKeyRSWQKZZMPUKQOU-UHFFFAOYSA-N
XLogP3.82
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylaniline
CID 166075301
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline
CID 2052059
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756188
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-fluorophenyl)piperazine
CID 26946811
4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline
CID 2052057
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
1-(2,4-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3807892
4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172477

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline?
The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline (CID 21314935) is 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline?
The InChIKey is RSWQKZZMPUKQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O2S/c19-17(20,21)12-9-13(18(22,23)24)11-15(10-12)26-5-7-27(8-6-26)30(28,29)16-3-1-14(25)2-4-16/h1-4,9-11H,5-8,25H2.
What are the key properties of 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline?
4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline has a molecular weight of 453.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 21314935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).