3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide

C22H20N6O5S — CID 122311453

IUPAC3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCc1nn(-c2cc(Oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)ncn2)c(C)c1C
InChIInChI=1S/C22H20N6O5S/c1-14-15(2)25-27(16(14)3)21-12-22(24-13-23-21)33-19-9-7-17(8-10-19)26-34(31,32)20-6-4-5-18(11-20)28(29)30/h4-13,26H,1-3H3
InChIKeyVZLUUWIJPOYDAY-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.09
Rot. Bonds7

About 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide

3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 122311453) has the molecular formula C22H20N6O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID122311453
Molecular FormulaC22H20N6O5S
Molecular Weight480.51 g/mol
Exact Mass480.12
IUPAC Name3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCc1nn(-c2cc(Oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)ncn2)c(C)c1C
InChIInChI=1S/C22H20N6O5S/c1-14-15(2)25-27(16(14)3)21-12-22(24-13-23-21)33-19-9-7-17(8-10-19)26-34(31,32)20-6-4-5-18(11-20)28(29)30/h4-13,26H,1-3H3
InChIKeyVZLUUWIJPOYDAY-UHFFFAOYSA-N
XLogP4.09
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.09
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

N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]ethanesulfonamide
CID 122311212
2,5-dimethyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122311196
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122311420
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1H-imidazole-5-sulfonamide
CID 122311390
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310809
N-[3-methyl-4-[[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]sulfamoyl]phenyl]acetamide
CID 122311402
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]butane-1-sulfonamide
CID 122311222
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide
CID 122312588
3-(trifluoromethyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzenesulfonamide
CID 122305886
3,4-difluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122311005
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]cyclopentanecarboxamide
CID 122311087
1-(2,3-dimethoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311435

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide (CID 122311453) is 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide is Cc1nn(-c2cc(Oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)ncn2)c(C)c1C.
What is the InChIKey of 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is VZLUUWIJPOYDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S/c1-14-15(2)25-27(16(14)3)21-12-22(24-13-23-21)33-19-9-7-17(8-10-19)26-34(31,32)20-6-4-5-18(11-20)28(29)30/h4-13,26H,1-3H3.
What are the key properties of 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 480.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122311453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).