1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine

C27H27Cl2F3N2O4S — CID 46102613

IUPAC1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27Cl2F3N2O4S/c28-22-6-2-20(3-7-22)26(21-4-8-23(29)9-5-21)37-19-1-14-33-15-17-34(18-16-33)39(35,36)25-12-10-24(11-13-25)38-27(30,31)32/h2-13,26H,1,14-19H2
InChIKeyOCJVCOWFTMXJPQ-UHFFFAOYSA-N
MW603.49 g/mol
LogP6.39
Rot. Bonds10

About 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine

1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 46102613) has the molecular formula C27H27Cl2F3N2O4S and a molecular weight of 603.49 g/mol. Its IUPAC name is 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID46102613
Molecular FormulaC27H27Cl2F3N2O4S
Molecular Weight603.49 g/mol
Exact Mass602.10
IUPAC Name1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27Cl2F3N2O4S/c28-22-6-2-20(3-7-22)26(21-4-8-23(29)9-5-21)37-19-1-14-33-15-17-34(18-16-33)39(35,36)25-12-10-24(11-13-25)38-27(30,31)32/h2-13,26H,1,14-19H2
InChIKeyOCJVCOWFTMXJPQ-UHFFFAOYSA-N
XLogP6.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 44453165
3-chloro-N-[1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]benzenesulfonamide
CID 172444814
1-[2-[(3-Chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 46092559
1-[2-[(3-Chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 46092561
1-[2-(4-Chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 46098952
1-[2-(4-Chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 46098955
1-[2-[(3-Chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 46098984
1-[2-(4-Chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 46099006
1-[2-(4-Chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 46099010
1-[2-(4-Chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 46099044
1-[2-(4-Chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 46099048
1-[2-(4-Chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine
CID 46099195

Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine (CID 46102613) is 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is OCJVCOWFTMXJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F3N2O4S/c28-22-6-2-20(3-7-22)26(21-4-8-23(29)9-5-21)37-19-1-14-33-15-17-34(18-16-33)39(35,36)25-12-10-24(11-13-25)38-27(30,31)32/h2-13,26H,1,14-19H2.
What are the key properties of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine?
1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 603.49 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 46102613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).