[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate

C40H39Cl2F5N4O11S2 — CID 91483306

IUPAC[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate
SMILESO=C(COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(OC(F)F)c2)CC1)OC(=O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C40H39Cl2F5N4O11S2/c41-29-7-9-35(27(19-29)23-48-11-15-50(16-12-48)63(54,55)33-5-1-3-31(21-33)60-39(43)44)58-25-37(52)61-38(53)26-59-36-10-8-30(42)20-28(36)24-49-13-17-51(18-14-49)64(56,57)34-6-2-4-32(22-34)62-40(45,46)47/h1-10,19-22,39H,11-18,23-26H2
InChIKeyINDKPRVMFOTFDO-UHFFFAOYSA-N
MW981.80 g/mol
LogP6.03
Rot. Bonds17

About [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate

[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate (PubChem CID 91483306) has the molecular formula C40H39Cl2F5N4O11S2 and a molecular weight of 981.80 g/mol. Its IUPAC name is [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate
PubChem CID91483306
Molecular FormulaC40H39Cl2F5N4O11S2
Molecular Weight981.80 g/mol
Exact Mass980.14
IUPAC Name[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate
SMILESO=C(COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(OC(F)F)c2)CC1)OC(=O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C40H39Cl2F5N4O11S2/c41-29-7-9-35(27(19-29)23-48-11-15-50(16-12-48)63(54,55)33-5-1-3-31(21-33)60-39(43)44)58-25-37(52)61-38(53)26-59-36-10-8-30(42)20-28(36)24-49-13-17-51(18-14-49)64(56,57)34-6-2-4-32(22-34)62-40(45,46)47/h1-10,19-22,39H,11-18,23-26H2
InChIKeyINDKPRVMFOTFDO-UHFFFAOYSA-N
XLogP6.03
TPSA161.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.80
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate
CID 140537615
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
CID 91420955
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4831008
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820
N-[2-(4-chlorophenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31810653
2-[4-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 60669791
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
1-(3-chlorophenyl)sulfonyl-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine
CID 8757905
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 6734604

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate?
The IUPAC name of [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate (CID 91483306) is [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate is O=C(COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(OC(F)F)c2)CC1)OC(=O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate?
The InChIKey is INDKPRVMFOTFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl2F5N4O11S2/c41-29-7-9-35(27(19-29)23-48-11-15-50(16-12-48)63(54,55)33-5-1-3-31(21-33)60-39(43)44)58-25-37(52)61-38(53)26-59-36-10-8-30(42)20-28(36)24-49-13-17-51(18-14-49)64(56,57)34-6-2-4-32(22-34)62-40(45,46)47/h1-10,19-22,39H,11-18,23-26H2.
What are the key properties of [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate?
[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate has a molecular weight of 981.80 g/mol, XLogP of 6.03, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 91483306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).