methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate

C28H23BrClN5O4S — CID 21067336

IUPACmethyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
InChIInChI=1S/C28H23BrClN5O4S/c1-39-28(36)21-10-3-5-12-25(21)40(37,38)33-16-19-8-6-7-18(13-19)15-31-26-14-24(20-9-2-4-11-23(20)30)34-27-22(29)17-32-35(26)27/h2-14,17,31,33H,15-16H2,1H3
InChIKeyLOFIQXJIJLKLJG-UHFFFAOYSA-N
MW640.95 g/mol
LogP5.69
Rot. Bonds9

About methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate

methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate (PubChem CID 21067336) has the molecular formula C28H23BrClN5O4S and a molecular weight of 640.95 g/mol. Its IUPAC name is methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate
PubChem CID21067336
Molecular FormulaC28H23BrClN5O4S
Molecular Weight640.95 g/mol
Exact Mass639.03
IUPAC Namemethyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
InChIInChI=1S/C28H23BrClN5O4S/c1-39-28(36)21-10-3-5-12-25(21)40(37,38)33-16-19-8-6-7-18(13-19)15-31-26-14-24(20-9-2-4-11-23(20)30)34-27-22(29)17-32-35(26)27/h2-14,17,31,33H,15-16H2,1H3
InChIKeyLOFIQXJIJLKLJG-UHFFFAOYSA-N
XLogP5.69
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
CID 21067337
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-methylbenzenesulfonamide
CID 21067658
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzenesulfonamide
CID 21067720
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-chlorobenzenesulfonamide
CID 21068263
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide
CID 21067735
CID 70806434
CID 70806434
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide
CID 21068292
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 21067636
methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate
CID 21067350
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide
CID 21067728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate (CID 21067336) is methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.
What is the InChIKey of methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate?
The InChIKey is LOFIQXJIJLKLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClN5O4S/c1-39-28(36)21-10-3-5-12-25(21)40(37,38)33-16-19-8-6-7-18(13-19)15-31-26-14-24(20-9-2-4-11-23(20)30)34-27-22(29)17-32-35(26)27/h2-14,17,31,33H,15-16H2,1H3.
What are the key properties of methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate?
methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate has a molecular weight of 640.95 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methylsulfamoyl]benzoate is sourced from PubChem (CID 21067336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).