N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide

C22H24N4O5S — CID 18704800

IUPACN-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide
SMILESCOc1nc(C)cnc1NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O5S/c1-14(2)11-17-10-9-16(12-19(17)26(27)28)18-7-5-6-8-20(18)32(29,30)25-21-22(31-4)24-15(3)13-23-21/h5-10,12-14H,11H2,1-4H3,(H,23,25)
InChIKeyXTCPYUCCYUZUSL-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.37
Rot. Bonds8

About N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide

N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide (PubChem CID 18704800) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide
PubChem CID18704800
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide
SMILESCOc1nc(C)cnc1NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O5S/c1-14(2)11-17-10-9-16(12-19(17)26(27)28)18-7-5-6-8-20(18)32(29,30)25-21-22(31-4)24-15(3)13-23-21/h5-10,12-14H,11H2,1-4H3,(H,23,25)
InChIKeyXTCPYUCCYUZUSL-UHFFFAOYSA-N
XLogP4.37
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.37
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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Related Compounds

N-(3-methoxy-5-methylpyrazin-2-yl)-5-(2-methylpropyl)-2-(3-nitrophenyl)benzenesulfonamide
CID 18704817
2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid
CID 139709095
3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]benzamide
CID 11754394
2-[4-(2-hydroxy-2-methylpropyl)phenyl]-N-(3-methoxy-5-methylpyrazin-2-yl)pyridine-3-sulfonamide
CID 21186338
4-[2-(1-hydroxy-2-methylpropyl)phenyl]-N-(3-methoxy-5-methylpyrazin-2-yl)pyridine-3-sulfonamide
CID 67557033
[3-[2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-pyridinyl]phenyl]-2-methylpropyl] 2,2-dimethylpropanoate
CID 67557093
[5-[(3-chloro-2-fluorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]-dioxidoazanium
CID 163688632
3-methoxy-5-methyl-2-(2-methylpropyl)pyrazine
CID 11550097
2,3-dichloro-N-(3-methoxy-5-methylsulfonylpyrazin-2-yl)benzenesulfonamide
CID 59168213
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19228890
N-[5-[4-(2-aminopropyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 69421245
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methoxyphenyl)benzenesulfonamide
CID 10713411

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide?
The IUPAC name of N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide (CID 18704800) is N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide.
What is the SMILES notation for N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide?
The canonical SMILES for N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide is COc1nc(C)cnc1NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide?
The InChIKey is XTCPYUCCYUZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14(2)11-17-10-9-16(12-19(17)26(27)28)18-7-5-6-8-20(18)32(29,30)25-21-22(31-4)24-15(3)13-23-21/h5-10,12-14H,11H2,1-4H3,(H,23,25).
What are the key properties of N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide?
N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide has a molecular weight of 456.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide is sourced from PubChem (CID 18704800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).