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

C32H35ClFN5O7S — CID 10394859

IUPACtert-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
SMILESCCOCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIInChI=1S/C32H35ClFN5O7S/c1-6-28-36-39(26-17-22(14-15-24(26)33)35-29(40)19-45-7-2)31(42)38(28)18-21-13-12-20(16-25(21)34)23-10-8-9-11-27(23)47(43,44)37-30(41)46-32(3,4)5/h8-17H,6-7,18-19H2,1-5H3,(H,35,40)(H,37,41)
InChIKeyDECHRKDVEZQXQI-UHFFFAOYSA-N
MW688.18 g/mol
LogP5.29
Rot. Bonds11

About 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

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 (PubChem CID 10394859) has the molecular formula C32H35ClFN5O7S and a molecular weight of 688.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10394859
Molecular FormulaC32H35ClFN5O7S
Molecular Weight688.18 g/mol
Exact Mass687.19
IUPAC Nametert-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
SMILESCCOCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIInChI=1S/C32H35ClFN5O7S/c1-6-28-36-39(26-17-22(14-15-24(26)33)35-29(40)19-45-7-2)31(42)38(28)18-21-13-12-20(16-25(21)34)23-10-8-9-11-27(23)47(43,44)37-30(41)46-32(3,4)5/h8-17H,6-7,18-19H2,1-5H3,(H,35,40)(H,37,41)
InChIKeyDECHRKDVEZQXQI-UHFFFAOYSA-N
XLogP5.29
TPSA150.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.18
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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
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-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 19102814
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-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10439819
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
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-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
CID 10077491
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-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
CID 10054925
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1.
What is the InChIKey of 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?
The InChIKey is DECHRKDVEZQXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O7S/c1-6-28-36-39(26-17-22(14-15-24(26)33)35-29(40)19-45-7-2)31(42)38(28)18-21-13-12-20(16-25(21)34)23-10-8-9-11-27(23)47(43,44)37-30(41)46-32(3,4)5/h8-17H,6-7,18-19H2,1-5H3,(H,35,40)(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 688.18 g/mol, XLogP of 5.29, 11 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-chloro-5-[(2-ethoxyacetyl)amino]phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 10394859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).