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

C21H18N4O3S — CID 59072837

IUPAC1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide
SMILESCc1cccc(-c2ccc3c(C(N)=O)nn(-c4ccc(SOON)cc4)c3c2)c1
InChIInChI=1S/C21H18N4O3S/c1-13-3-2-4-14(11-13)15-5-10-18-19(12-15)25(24-20(18)21(22)26)16-6-8-17(9-7-16)29-28-27-23/h2-12H,23H2,1H3,(H2,22,26)
InChIKeyDRSKOYJWCXSGRW-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.93
Rot. Bonds6

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

1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide (PubChem CID 59072837) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide
PubChem CID59072837
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide
SMILESCc1cccc(-c2ccc3c(C(N)=O)nn(-c4ccc(SOON)cc4)c3c2)c1
InChIInChI=1S/C21H18N4O3S/c1-13-3-2-4-14(11-13)15-5-10-18-19(12-15)25(24-20(18)21(22)26)16-6-8-17(9-7-16)29-28-27-23/h2-12H,23H2,1H3,(H2,22,26)
InChIKeyDRSKOYJWCXSGRW-UHFFFAOYSA-N
XLogP3.93
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-methylphenyl)indazole-3-carboxamide?
The IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide (CID 59072837) is 1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide?
The canonical SMILES for 1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide is Cc1cccc(-c2ccc3c(C(N)=O)nn(-c4ccc(SOON)cc4)c3c2)c1.
What is the InChIKey of 1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide?
The InChIKey is DRSKOYJWCXSGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-3-2-4-14(11-13)15-5-10-18-19(12-15)25(24-20(18)21(22)26)16-6-8-17(9-7-16)29-28-27-23/h2-12H,23H2,1H3,(H2,22,26).
What are the key properties of 1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide?
1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoperoxysulfanylphenyl)-6-(3-methylphenyl)indazole-3-carboxamide is sourced from PubChem (CID 59072837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).