N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide

C20H15N7O7S — CID 122306496

IUPACN-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Oc3ccc(-n4ccnc4)nn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N7O7S/c1-13-17(26(28)29)10-16(11-18(13)27(30)31)35(32,33)24-14-2-4-15(5-3-14)34-20-7-6-19(22-23-20)25-9-8-21-12-25/h2-12,24H,1H3
InChIKeyXCDZSHLZPBHKLC-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.38
Rot. Bonds8

About N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide

N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 122306496) has the molecular formula C20H15N7O7S and a molecular weight of 497.45 g/mol. Its IUPAC name is N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
PubChem CID122306496
Molecular FormulaC20H15N7O7S
Molecular Weight497.45 g/mol
Exact Mass497.08
IUPAC NameN-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Oc3ccc(-n4ccnc4)nn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N7O7S/c1-13-17(26(28)29)10-16(11-18(13)27(30)31)35(32,33)24-14-2-4-15(5-3-14)34-20-7-6-19(22-23-20)25-9-8-21-12-25/h2-12,24H,1H3
InChIKeyXCDZSHLZPBHKLC-UHFFFAOYSA-N
XLogP3.38
TPSA185.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122313345
N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122306438
5-ethyl-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]thiophene-2-sulfonamide
CID 122306403
2,4-diethoxy-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122306490
5-chloro-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]thiophene-2-sulfonamide
CID 122306400
N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-1-propan-2-ylimidazole-4-sulfonamide
CID 122306446
3,4-dimethyl-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122307745
N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]butane-1-sulfonamide
CID 122306263
4-methoxy-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122307746
4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122313083
3,5-difluoro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122307934
3-imidazol-1-yl-6-(3-nitrophenoxy)pyridazine
CID 19095563

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide (CID 122306496) is N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Oc3ccc(-n4ccnc4)nn3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The InChIKey is XCDZSHLZPBHKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O7S/c1-13-17(26(28)29)10-16(11-18(13)27(30)31)35(32,33)24-14-2-4-15(5-3-14)34-20-7-6-19(22-23-20)25-9-8-21-12-25/h2-12,24H,1H3.
What are the key properties of N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 497.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 122306496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).