2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

C39H36F3N5O8S4 — CID 58705943

IUPAC2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)OCCSSCCOCNS(=O)(=O)c3ccc(-c4noc(C)c4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C39H36F3N5O8S4/c1-26-8-10-28(11-9-26)34-24-35(39(40,41)42)44-47(34)31-14-18-33(19-15-31)59(51,52)46-38(48)54-21-23-57-56-22-20-53-25-43-58(49,50)32-16-12-30(13-17-32)37-36(27(2)55-45-37)29-6-4-3-5-7-29/h3-19,24,43H,20-23,25H2,1-2H3,(H,46,48)
InChIKeyWVFCIYUYFFHXDC-UHFFFAOYSA-N
MW888.01 g/mol
LogP8.25
Rot. Bonds17

About 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (PubChem CID 58705943) has the molecular formula C39H36F3N5O8S4 and a molecular weight of 888.01 g/mol. Its IUPAC name is 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
PubChem CID58705943
Molecular FormulaC39H36F3N5O8S4
Molecular Weight888.01 g/mol
Exact Mass887.14
IUPAC Name2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)OCCSSCCOCNS(=O)(=O)c3ccc(-c4noc(C)c4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C39H36F3N5O8S4/c1-26-8-10-28(11-9-26)34-24-35(39(40,41)42)44-47(34)31-14-18-33(19-15-31)59(51,52)46-38(48)54-21-23-57-56-22-20-53-25-43-58(49,50)32-16-12-30(13-17-32)37-36(27(2)55-45-37)29-6-4-3-5-7-29/h3-19,24,43H,20-23,25H2,1-2H3,(H,46,48)
InChIKeyWVFCIYUYFFHXDC-UHFFFAOYSA-N
XLogP8.25
TPSA171.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.01
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate with MolForge

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Related Compounds

4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612402
2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid
CID 58608030
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612406
ethyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]propanoate
CID 166668002
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide
CID 10389876
2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate
CID 58608006
[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 86603874
2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate
CID 89391120
2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
CID 22643578
2-ethoxy-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylacetamide
CID 22643560

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The IUPAC name of 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (CID 58705943) is 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.
What is the SMILES notation for 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The canonical SMILES for 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)OCCSSCCOCNS(=O)(=O)c3ccc(-c4noc(C)c4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The InChIKey is WVFCIYUYFFHXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N5O8S4/c1-26-8-10-28(11-9-26)34-24-35(39(40,41)42)44-47(34)31-14-18-33(19-15-31)59(51,52)46-38(48)54-21-23-57-56-22-20-53-25-43-58(49,50)32-16-12-30(13-17-32)37-36(27(2)55-45-37)29-6-4-3-5-7-29/h3-19,24,43H,20-23,25H2,1-2H3,(H,46,48).
What are the key properties of 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate has a molecular weight of 888.01 g/mol, XLogP of 8.25, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 58705943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).