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

C36H35BrFN5O6S — CID 10440144

IUPACtert-butyl N-[2-[4-[[1-(5-benzamido-2-bromophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
SMILESCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C36H35BrFN5O6S/c1-5-11-32-40-43(30-21-26(18-19-28(30)37)39-33(44)23-12-7-6-8-13-23)35(46)42(32)22-25-17-16-24(20-29(25)38)27-14-9-10-15-31(27)50(47,48)41-34(45)49-36(2,3)4/h6-10,12-21H,5,11,22H2,1-4H3,(H,39,44)(H,41,45)
InChIKeyRHSHLPBWADWWMO-UHFFFAOYSA-N
MW764.67 g/mol
LogP7.07
Rot. Bonds10

About 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

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 (PubChem CID 10440144) has the molecular formula C36H35BrFN5O6S and a molecular weight of 764.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[1-(5-benzamido-2-bromophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
PubChem CID10440144
Molecular FormulaC36H35BrFN5O6S
Molecular Weight764.67 g/mol
Exact Mass763.15
IUPAC Nametert-butyl N-[2-[4-[[1-(5-benzamido-2-bromophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
SMILESCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C36H35BrFN5O6S/c1-5-11-32-40-43(30-21-26(18-19-28(30)37)39-33(44)23-12-7-6-8-13-23)35(46)42(32)22-25-17-16-24(20-29(25)38)27-14-9-10-15-31(27)50(47,48)41-34(45)49-36(2,3)4/h6-10,12-21H,5,11,22H2,1-4H3,(H,39,44)(H,41,45)
InChIKeyRHSHLPBWADWWMO-UHFFFAOYSA-N
XLogP7.07
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.67
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 19102814
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-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10439858
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
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
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
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
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-(5-benzamido-2-bromophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nn(-c2cc(NC(=O)c3ccccc3)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-(5-benzamido-2-bromophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?
The InChIKey is RHSHLPBWADWWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BrFN5O6S/c1-5-11-32-40-43(30-21-26(18-19-28(30)37)39-33(44)23-12-7-6-8-13-23)35(46)42(32)22-25-17-16-24(20-29(25)38)27-14-9-10-15-31(27)50(47,48)41-34(45)49-36(2,3)4/h6-10,12-21H,5,11,22H2,1-4H3,(H,39,44)(H,41,45).
What are the key properties of 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?
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 has a molecular weight of 764.67 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10440144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).