N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide

C20H16N6O5S — CID 122312588

IUPACN-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide
SMILESCc1nccn1-c1cc(Oc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncn1
InChIInChI=1S/C20H16N6O5S/c1-14-21-10-11-25(14)19-12-20(23-13-22-19)31-17-6-2-15(3-7-17)24-32(29,30)18-8-4-16(5-9-18)26(27)28/h2-13,24H,1H3
InChIKeyRIGXJEDJTDIGOH-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.47
Rot. Bonds7

About N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide

N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide (PubChem CID 122312588) has the molecular formula C20H16N6O5S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide
PubChem CID122312588
Molecular FormulaC20H16N6O5S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC NameN-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide
SMILESCc1nccn1-c1cc(Oc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncn1
InChIInChI=1S/C20H16N6O5S/c1-14-21-10-11-25(14)19-12-20(23-13-22-19)31-17-6-2-15(3-7-17)24-32(29,30)18-8-4-16(5-9-18)26(27)28/h2-13,24H,1H3
InChIKeyRIGXJEDJTDIGOH-UHFFFAOYSA-N
XLogP3.47
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312331
4-cyano-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312564
3,4-dimethyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312325
4-acetyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312502
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 122312548
2,4-dimethoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312584
2-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312348
5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312495
4-methyl-N-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]benzenesulfonamide
CID 122306608
N-[4-[[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]sulfamoyl]phenyl]acetamide
CID 122312712
3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122311453
4-chloro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309687

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide (CID 122312588) is N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide is Cc1nccn1-c1cc(Oc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncn1.
What is the InChIKey of N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide?
The InChIKey is RIGXJEDJTDIGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5S/c1-14-21-10-11-25(14)19-12-20(23-13-22-19)31-17-6-2-15(3-7-17)24-32(29,30)18-8-4-16(5-9-18)26(27)28/h2-13,24H,1H3.
What are the key properties of N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide?
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide has a molecular weight of 452.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122312588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).