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

C34H39BrFN5O7S — CID 19102792

IUPACtert-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
SMILESCCCCc1nn(-c2cc(NC(=O)COCC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C34H39BrFN5O7S/c1-6-8-13-30-38-41(28-19-24(16-17-26(28)35)37-31(42)21-47-7-2)33(44)40(30)20-23-15-14-22(18-27(23)36)25-11-9-10-12-29(25)49(45,46)39-32(43)48-34(3,4)5/h9-12,14-19H,6-8,13,20-21H2,1-5H3,(H,37,42)(H,39,43)
InChIKeyFFYYKGSMMAVLHG-UHFFFAOYSA-N
MW760.68 g/mol
LogP6.18
Rot. Bonds13

About 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

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 (PubChem CID 19102792) has the molecular formula C34H39BrFN5O7S and a molecular weight of 760.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID19102792
Molecular FormulaC34H39BrFN5O7S
Molecular Weight760.68 g/mol
Exact Mass759.17
IUPAC Nametert-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
SMILESCCCCc1nn(-c2cc(NC(=O)COCC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C34H39BrFN5O7S/c1-6-8-13-30-38-41(28-19-24(16-17-26(28)35)37-31(42)21-47-7-2)33(44)40(30)20-23-15-14-22(18-27(23)36)25-11-9-10-12-29(25)49(45,46)39-32(43)48-34(3,4)5/h9-12,14-19H,6-8,13,20-21H2,1-5H3,(H,37,42)(H,39,43)
InChIKeyFFYYKGSMMAVLHG-UHFFFAOYSA-N
XLogP6.18
TPSA150.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.68
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-(5-benzamido-2-bromophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10440144
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-[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
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
tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10439819
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-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10439858
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
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
tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
CID 10077491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of 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?
The InChIKey is FFYYKGSMMAVLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrFN5O7S/c1-6-8-13-30-38-41(28-19-24(16-17-26(28)35)37-31(42)21-47-7-2)33(44)40(30)20-23-15-14-22(18-27(23)36)25-11-9-10-12-29(25)49(45,46)39-32(43)48-34(3,4)5/h9-12,14-19H,6-8,13,20-21H2,1-5H3,(H,37,42)(H,39,43).
What are the key properties of 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?
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 has a molecular weight of 760.68 g/mol, XLogP of 6.18, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19102792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).