N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide

C31H35BrFN5O5S — CID 67802684

IUPACN-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)c2=O)c1
InChIInChI=1S/C31H35BrFN5O5S/c1-6-28-35-38(26-17-22(14-15-24(26)32)34-29(39)19-43-7-2)30(40)37(28)18-21-13-12-20(16-25(21)33)23-10-8-9-11-27(23)44(41,42)36-31(3,4)5/h8-17,36H,6-7,18-19H2,1-5H3,(H,34,39)
InChIKeyHDJOQGJYVRWCPJ-UHFFFAOYSA-N
MW688.62 g/mol
LogP5.27
Rot. Bonds11

About N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide

N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide (PubChem CID 67802684) has the molecular formula C31H35BrFN5O5S and a molecular weight of 688.62 g/mol. Its IUPAC name is N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide
PubChem CID67802684
Molecular FormulaC31H35BrFN5O5S
Molecular Weight688.62 g/mol
Exact Mass687.15
IUPAC NameN-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)c2=O)c1
InChIInChI=1S/C31H35BrFN5O5S/c1-6-28-35-38(26-17-22(14-15-24(26)32)34-29(39)19-43-7-2)30(40)37(28)18-21-13-12-20(16-25(21)33)23-10-8-9-11-27(23)44(41,42)36-31(3,4)5/h8-17,36H,6-7,18-19H2,1-5H3,(H,34,39)
InChIKeyHDJOQGJYVRWCPJ-UHFFFAOYSA-N
XLogP5.27
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide with MolForge

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Related Compounds

tert-butyl N-[2-[4-[[1-[2-bromo-5-[(2-ethoxyacetyl)amino]phenyl]-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 19102792
tert-butyl N-[2-[4-[[1-[2-chloro-5-[(2-ethoxyacetyl)amino]phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10394859
tert-butyl N-[2-[4-[[1-[2-bromo-5-(pentanoylamino)phenyl]-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10259468
2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
CID 19102788
tert-butyl N-[2-[4-[[1-(5-benzamido-2-bromophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10440144
N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
CID 19919758
tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 19102814
N-butyl-3-[3-butyl-4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-4-chlorobenzamide
CID 19939468
N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide
CID 10462598
N-tert-butyl-2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
CID 10009515
4-bromo-N-butyl-3-[4-[[4-[2-[(2,5-dichlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-oxo-3-propyl-1,2,4-triazol-1-yl]benzamide
CID 10259841
N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide
CID 10373120

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide?
The IUPAC name of N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide (CID 67802684) is N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide?
The canonical SMILES for N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide is CCOCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)c2=O)c1.
What is the InChIKey of N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide?
The InChIKey is HDJOQGJYVRWCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrFN5O5S/c1-6-28-35-38(26-17-22(14-15-24(26)32)34-29(39)19-43-7-2)30(40)37(28)18-21-13-12-20(16-25(21)33)23-10-8-9-11-27(23)44(41,42)36-31(3,4)5/h8-17,36H,6-7,18-19H2,1-5H3,(H,34,39).
What are the key properties of N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide?
N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide has a molecular weight of 688.62 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-[4-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-3-ethyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 67802684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).