4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

C18H17BrN4O4S — CID 6624904

IUPAC4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIInChI=1S/C18H17BrN4O4S/c1-27-18-17(20-8-9-21-18)23-28(25,26)15-5-3-14(4-6-15)22-11-12-10-13(19)2-7-16(12)24/h2-10,22,24H,11H2,1H3,(H,20,23)
InChIKeyHOQGADCMKWHERP-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.37
Rot. Bonds7

About 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide (PubChem CID 6624904) has the molecular formula C18H17BrN4O4S and a molecular weight of 465.33 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
PubChem CID6624904
Molecular FormulaC18H17BrN4O4S
Molecular Weight465.33 g/mol
Exact Mass464.02
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIInChI=1S/C18H17BrN4O4S/c1-27-18-17(20-8-9-21-18)23-28(25,26)15-5-3-14(4-6-15)22-11-12-10-13(19)2-7-16(12)24/h2-10,22,24H,11H2,1H3,(H,20,23)
InChIKeyHOQGADCMKWHERP-UHFFFAOYSA-N
XLogP3.37
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide (CID 6624904) is 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide is COc1nccnc1NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1.
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The InChIKey is HOQGADCMKWHERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S/c1-27-18-17(20-8-9-21-18)23-28(25,26)15-5-3-14(4-6-15)22-11-12-10-13(19)2-7-16(12)24/h2-10,22,24H,11H2,1H3,(H,20,23).
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide has a molecular weight of 465.33 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 6624904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).