N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine

C17H14BrClN4O2S — CID 21041369

IUPACN-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine
SMILESO=S(=O)(NCc1ccccc1)Nc1ncnc(Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H14BrClN4O2S/c18-14-8-6-13(7-9-14)15-16(19)20-11-21-17(15)23-26(24,25)22-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,20,21,23)
InChIKeyRAOBAVWKAYJHLP-UHFFFAOYSA-N
MW453.75 g/mol
LogP4.01
Rot. Bonds6

About N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine

N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine (PubChem CID 21041369) has the molecular formula C17H14BrClN4O2S and a molecular weight of 453.75 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine.

Molecular Properties

Compound NameN-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine
PubChem CID21041369
Molecular FormulaC17H14BrClN4O2S
Molecular Weight453.75 g/mol
Exact Mass451.97
IUPAC NameN-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine
SMILESO=S(=O)(NCc1ccccc1)Nc1ncnc(Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H14BrClN4O2S/c18-14-8-6-13(7-9-14)15-16(19)20-11-21-17(15)23-26(24,25)22-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,20,21,23)
InChIKeyRAOBAVWKAYJHLP-UHFFFAOYSA-N
XLogP4.01
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine (CID 21041369) is N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine is O=S(=O)(NCc1ccccc1)Nc1ncnc(Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine?
The InChIKey is RAOBAVWKAYJHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O2S/c18-14-8-6-13(7-9-14)15-16(19)20-11-21-17(15)23-26(24,25)22-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,20,21,23).
What are the key properties of N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine?
N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine has a molecular weight of 453.75 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-chloropyrimidin-4-amine is sourced from PubChem (CID 21041369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).