N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide

C22H20N6O4S — CID 1104333

IUPACN-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H20N6O4S/c1-15-19(22(29)28(26-15)17-6-4-3-5-7-17)14-25-16-8-10-18(11-9-16)33(30,31)27-20-21(32-2)24-13-12-23-20/h3-14,26H,1-2H3,(H,23,27)/b25-14+
InChIKeyFZXGIJRTZMHHFI-AFUMVMLFSA-N
MW464.51 g/mol
LogP2.82
Rot. Bonds7

About N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide

N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide (PubChem CID 1104333) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
PubChem CID1104333
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC NameN-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H20N6O4S/c1-15-19(22(29)28(26-15)17-6-4-3-5-7-17)14-25-16-8-10-18(11-9-16)33(30,31)27-20-21(32-2)24-13-12-23-20/h3-14,26H,1-2H3,(H,23,27)/b25-14+
InChIKeyFZXGIJRTZMHHFI-AFUMVMLFSA-N
XLogP2.82
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide (CID 1104333) is N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide is COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide?
The InChIKey is FZXGIJRTZMHHFI-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-15-19(22(29)28(26-15)17-6-4-3-5-7-17)14-25-16-8-10-18(11-9-16)33(30,31)27-20-21(32-2)24-13-12-23-20/h3-14,26H,1-2H3,(H,23,27)/b25-14+.
What are the key properties of N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide?
N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide has a molecular weight of 464.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypyrazin-2-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 1104333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).