N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide

C17H12BrClN4O5S — CID 23075716

IUPACN-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ncc(Br)nc2OCc2ccccc2)ccc1Cl
InChIInChI=1S/C17H12BrClN4O5S/c18-15-9-20-16(17(21-15)28-10-11-4-2-1-3-5-11)22-29(26,27)12-6-7-13(19)14(8-12)23(24)25/h1-9H,10H2,(H,20,22)
InChIKeyANWRKCUIBSLHQF-UHFFFAOYSA-N
MW499.73 g/mol
LogP4.18
Rot. Bonds7

About N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide

N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide (PubChem CID 23075716) has the molecular formula C17H12BrClN4O5S and a molecular weight of 499.73 g/mol. Its IUPAC name is N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide
PubChem CID23075716
Molecular FormulaC17H12BrClN4O5S
Molecular Weight499.73 g/mol
Exact Mass497.94
IUPAC NameN-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ncc(Br)nc2OCc2ccccc2)ccc1Cl
InChIInChI=1S/C17H12BrClN4O5S/c18-15-9-20-16(17(21-15)28-10-11-4-2-1-3-5-11)22-29(26,27)12-6-7-13(19)14(8-12)23(24)25/h1-9H,10H2,(H,20,22)
InChIKeyANWRKCUIBSLHQF-UHFFFAOYSA-N
XLogP4.18
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.73
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide (CID 23075716) is N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncc(Br)nc2OCc2ccccc2)ccc1Cl.
What is the InChIKey of N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide?
The InChIKey is ANWRKCUIBSLHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN4O5S/c18-15-9-20-16(17(21-15)28-10-11-4-2-1-3-5-11)22-29(26,27)12-6-7-13(19)14(8-12)23(24)25/h1-9H,10H2,(H,20,22).
What are the key properties of N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide?
N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide has a molecular weight of 499.73 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-chloro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 23075716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).