1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide

C21H18N4O4S — CID 59072858

IUPAC1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide
SMILESCOc1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc(SOON)cc4)c3c2)cc1
InChIInChI=1S/C21H18N4O4S/c1-27-16-7-2-13(3-8-16)14-4-11-18-19(12-14)25(24-20(18)21(22)26)15-5-9-17(10-6-15)30-29-28-23/h2-12H,23H2,1H3,(H2,22,26)
InChIKeyNDPVJJZDDGULJH-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.63
Rot. Bonds7

About 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide

1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide (PubChem CID 59072858) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide
PubChem CID59072858
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide
SMILESCOc1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc(SOON)cc4)c3c2)cc1
InChIInChI=1S/C21H18N4O4S/c1-27-16-7-2-13(3-8-16)14-4-11-18-19(12-14)25(24-20(18)21(22)26)15-5-9-17(10-6-15)30-29-28-23/h2-12H,23H2,1H3,(H2,22,26)
InChIKeyNDPVJJZDDGULJH-UHFFFAOYSA-N
XLogP3.63
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide?
The IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide (CID 59072858) is 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide?
The canonical SMILES for 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide is COc1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc(SOON)cc4)c3c2)cc1.
What is the InChIKey of 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide?
The InChIKey is NDPVJJZDDGULJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-27-16-7-2-13(3-8-16)14-4-11-18-19(12-14)25(24-20(18)21(22)26)15-5-9-17(10-6-15)30-29-28-23/h2-12H,23H2,1H3,(H2,22,26).
What are the key properties of 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide?
1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide is sourced from PubChem (CID 59072858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).