1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol

C33H28Br2N4O5S — CID 158044186

IUPAC1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol
SMILESCc1ccccc1Br.NOOSc1ccc(-n2nc(C(N)=O)c3ccc(-c4ccccc4O)cc32)cc1.Oc1ccccc1Br
InChIInChI=1S/C20H16N4O4S.C7H7Br.C6H5BrO/c21-20(26)19-16-10-5-12(15-3-1-2-4-18(15)25)11-17(16)24(23-19)13-6-8-14(9-7-13)29-28-27-22;1-6-4-2-3-5-7(6)8;7-5-3-1-2-4-6(5)8/h1-11,25H,22H2,(H2,21,26);2-5H,1H3;1-4,8H
InChIKeyFISBETJHKAJGFE-UHFFFAOYSA-N
MW752.49 g/mol
LogP8.24
Rot. Bonds6

About 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol

1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol (PubChem CID 158044186) has the molecular formula C33H28Br2N4O5S and a molecular weight of 752.49 g/mol. Its IUPAC name is 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol.

Molecular Properties

Compound Name1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol
PubChem CID158044186
Molecular FormulaC33H28Br2N4O5S
Molecular Weight752.49 g/mol
Exact Mass750.01
IUPAC Name1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol
SMILESCc1ccccc1Br.NOOSc1ccc(-n2nc(C(N)=O)c3ccc(-c4ccccc4O)cc32)cc1.Oc1ccccc1Br
InChIInChI=1S/C20H16N4O4S.C7H7Br.C6H5BrO/c21-20(26)19-16-10-5-12(15-3-1-2-4-18(15)25)11-17(16)24(23-19)13-6-8-14(9-7-13)29-28-27-22;1-6-4-2-3-5-7(6)8;7-5-3-1-2-4-6(5)8/h1-11,25H,22H2,(H2,21,26);2-5H,1H3;1-4,8H
InChIKeyFISBETJHKAJGFE-UHFFFAOYSA-N
XLogP8.24
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.49
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol?
The IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol (CID 158044186) is 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol.
What is the SMILES notation for 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol?
The canonical SMILES for 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol is Cc1ccccc1Br.NOOSc1ccc(-n2nc(C(N)=O)c3ccc(-c4ccccc4O)cc32)cc1.Oc1ccccc1Br.
What is the InChIKey of 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol?
The InChIKey is FISBETJHKAJGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S.C7H7Br.C6H5BrO/c21-20(26)19-16-10-5-12(15-3-1-2-4-18(15)25)11-17(16)24(23-19)13-6-8-14(9-7-13)29-28-27-22;1-6-4-2-3-5-7(6)8;7-5-3-1-2-4-6(5)8/h1-11,25H,22H2,(H2,21,26);2-5H,1H3;1-4,8H.
What are the key properties of 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol?
1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol has a molecular weight of 752.49 g/mol, XLogP of 8.24, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoperoxysulfanylphenyl)-6-(2-hydroxyphenyl)indazole-3-carboxamide;1-bromo-2-methylbenzene;2-bromophenol is sourced from PubChem (CID 158044186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).