2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol

C17H15Cl2F3N2O3S — CID 3810711

IUPAC2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15Cl2F3N2O3S/c18-12-9-14(19)16(25)15(10-12)28(26,27)24-6-4-23(5-7-24)13-3-1-2-11(8-13)17(20,21)22/h1-3,8-10,25H,4-7H2
InChIKeyQJHFLAIKQYYFTQ-UHFFFAOYSA-N
MW455.29 g/mol
LogP4.23
Rot. Bonds3

About 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol

2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol (PubChem CID 3810711) has the molecular formula C17H15Cl2F3N2O3S and a molecular weight of 455.29 g/mol. Its IUPAC name is 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol.

Molecular Properties

Compound Name2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
PubChem CID3810711
Molecular FormulaC17H15Cl2F3N2O3S
Molecular Weight455.29 g/mol
Exact Mass454.01
IUPAC Name2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15Cl2F3N2O3S/c18-12-9-14(19)16(25)15(10-12)28(26,27)24-6-4-23(5-7-24)13-3-1-2-11(8-13)17(20,21)22/h1-3,8-10,25H,4-7H2
InChIKeyQJHFLAIKQYYFTQ-UHFFFAOYSA-N
XLogP4.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Analyze 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol
CID 3598660
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 53092063
1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100772328
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
CID 56561984
1-[3-(trifluoromethyl)phenyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19682890
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 42802864

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol?
The IUPAC name of 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol (CID 3810711) is 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol.
What is the SMILES notation for 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol?
The canonical SMILES for 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol is O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol?
The InChIKey is QJHFLAIKQYYFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2O3S/c18-12-9-14(19)16(25)15(10-12)28(26,27)24-6-4-23(5-7-24)13-3-1-2-11(8-13)17(20,21)22/h1-3,8-10,25H,4-7H2.
What are the key properties of 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol?
2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol has a molecular weight of 455.29 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol is sourced from PubChem (CID 3810711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).