5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide

C18H25N5O7S — CID 83283955

IUPAC5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide
SMILESCOCCNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)n(C)n1
InChIInChI=1S/C18H25N5O7S/c1-18(2,3)21-31(27,28)15-10-12(23(25)26)6-7-14(15)30-16-11-13(20-22(16)4)17(24)19-8-9-29-5/h6-7,10-11,21H,8-9H2,1-5H3,(H,19,24)
InChIKeyNNHVEXGOYQIGPO-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.57
Rot. Bonds9

About 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide

5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide (PubChem CID 83283955) has the molecular formula C18H25N5O7S and a molecular weight of 455.49 g/mol. Its IUPAC name is 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide
PubChem CID83283955
Molecular FormulaC18H25N5O7S
Molecular Weight455.49 g/mol
Exact Mass455.15
IUPAC Name5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide
SMILESCOCCNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)n(C)n1
InChIInChI=1S/C18H25N5O7S/c1-18(2,3)21-31(27,28)15-10-12(23(25)26)6-7-14(15)30-16-11-13(20-22(16)4)17(24)19-8-9-29-5/h6-7,10-11,21H,8-9H2,1-5H3,(H,19,24)
InChIKeyNNHVEXGOYQIGPO-UHFFFAOYSA-N
XLogP1.57
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide (CID 83283955) is 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide is COCCNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)n(C)n1.
What is the InChIKey of 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is NNHVEXGOYQIGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O7S/c1-18(2,3)21-31(27,28)15-10-12(23(25)26)6-7-14(15)30-16-11-13(20-22(16)4)17(24)19-8-9-29-5/h6-7,10-11,21H,8-9H2,1-5H3,(H,19,24).
What are the key properties of 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide?
5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 83283955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).