N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide

C23H19BrN4O5S — CID 57221955

IUPACN-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide
SMILESCOc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C=O)OCc3ccccc3)cccc12
InChIInChI=1S/C23H19BrN4O5S/c1-32-23-22(25-13-21(24)26-23)27-34(30,31)20-12-6-9-17-18(20)10-5-11-19(17)28(15-29)33-14-16-7-3-2-4-8-16/h2-13,15H,14H2,1H3,(H,25,27)
InChIKeyASPAWYWJJIGTND-UHFFFAOYSA-N
MW543.40 g/mol
LogP4.30
Rot. Bonds9

About N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide

N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide (PubChem CID 57221955) has the molecular formula C23H19BrN4O5S and a molecular weight of 543.40 g/mol. Its IUPAC name is N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide
PubChem CID57221955
Molecular FormulaC23H19BrN4O5S
Molecular Weight543.40 g/mol
Exact Mass542.03
IUPAC NameN-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide
SMILESCOc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C=O)OCc3ccccc3)cccc12
InChIInChI=1S/C23H19BrN4O5S/c1-32-23-22(25-13-21(24)26-23)27-34(30,31)20-12-6-9-17-18(20)10-5-11-19(17)28(15-29)33-14-16-7-3-2-4-8-16/h2-13,15H,14H2,1H3,(H,25,27)
InChIKeyASPAWYWJJIGTND-UHFFFAOYSA-N
XLogP4.30
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide?
The IUPAC name of N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide (CID 57221955) is N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide is COc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C=O)OCc3ccccc3)cccc12.
What is the InChIKey of N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide?
The InChIKey is ASPAWYWJJIGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O5S/c1-32-23-22(25-13-21(24)26-23)27-34(30,31)20-12-6-9-17-18(20)10-5-11-19(17)28(15-29)33-14-16-7-3-2-4-8-16/h2-13,15H,14H2,1H3,(H,25,27).
What are the key properties of N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide?
N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide has a molecular weight of 543.40 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide is sourced from PubChem (CID 57221955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).