4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide

C21H24N4O6S — CID 142750223

IUPAC4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1
InChIInChI=1S/C21H24N4O6S/c1-13(2)20-14(3)23(4)24(21(20)26)15-6-9-17(10-7-15)32(29,30)22-18-11-8-16(25(27)28)12-19(18)31-5/h6-13,22H,1-5H3
InChIKeyTXVAZZSRDPTBPV-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.33
Rot. Bonds7

About 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide

4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide (PubChem CID 142750223) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide
PubChem CID142750223
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1
InChIInChI=1S/C21H24N4O6S/c1-13(2)20-14(3)23(4)24(21(20)26)15-6-9-17(10-7-15)32(29,30)22-18-11-8-16(25(27)28)12-19(18)31-5/h6-13,22H,1-5H3
InChIKeyTXVAZZSRDPTBPV-UHFFFAOYSA-N
XLogP3.33
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 142750208
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4107875
N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide
CID 3127937
methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate
CID 142750332
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2898302
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate
CID 42556613
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-sulfonamide
CID 22774330
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide
CID 163349923

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide (CID 142750223) is 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide is COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1.
What is the InChIKey of 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide?
The InChIKey is TXVAZZSRDPTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-13(2)20-14(3)23(4)24(21(20)26)15-6-9-17(10-7-15)32(29,30)22-18-11-8-16(25(27)28)12-19(18)31-5/h6-13,22H,1-5H3.
What are the key properties of 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide?
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide has a molecular weight of 460.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 142750223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).