3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide

C29H27N7O9S2 — CID 59912482

IUPAC3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
SMILESCOOCc1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C)c5)c4)cc3)c2c1
InChIInChI=1S/C29H27N7O9S2/c1-19-5-3-7-24(13-19)46(40,41)34-23-6-4-8-25(16-23)47(42,43)33-22-11-9-21(10-12-22)31-32-29(37)35-27-14-20(18-45-44-2)15-28(36(38)39)26(27)17-30-35/h3-17,31,33-34H,18H2,1-2H3,(H,32,37)
InChIKeyLKULCOPHQJSYCR-UHFFFAOYSA-N
MW681.71 g/mol
LogP4.52
Rot. Bonds12

About 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide

3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 59912482) has the molecular formula C29H27N7O9S2 and a molecular weight of 681.71 g/mol. Its IUPAC name is 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
PubChem CID59912482
Molecular FormulaC29H27N7O9S2
Molecular Weight681.71 g/mol
Exact Mass681.13
IUPAC Name3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
SMILESCOOCc1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C)c5)c4)cc3)c2c1
InChIInChI=1S/C29H27N7O9S2/c1-19-5-3-7-24(13-19)46(40,41)34-23-6-4-8-25(16-23)47(42,43)33-22-11-9-21(10-12-22)31-32-29(37)35-27-14-20(18-45-44-2)15-28(36(38)39)26(27)17-30-35/h3-17,31,33-34H,18H2,1-2H3,(H,32,37)
InChIKeyLKULCOPHQJSYCR-UHFFFAOYSA-N
XLogP4.52
TPSA212.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.71
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide
CID 22889771
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide
CID 22889967
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide
CID 22943150
2-[4-[3-[[4-[2-(4-Nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid
CID 23565965
Methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate
CID 23566007
N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide
CID 23566023
Methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate
CID 59915784
3-[[3-[[4-[2-[6-(2-Methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 71189888

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide (CID 59912482) is 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide is COOCc1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C)c5)c4)cc3)c2c1.
What is the InChIKey of 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is LKULCOPHQJSYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O9S2/c1-19-5-3-7-24(13-19)46(40,41)34-23-6-4-8-25(16-23)47(42,43)33-22-11-9-21(10-12-22)31-32-29(37)35-27-14-20(18-45-44-2)15-28(36(38)39)26(27)17-30-35/h3-17,31,33-34H,18H2,1-2H3,(H,32,37).
What are the key properties of 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide?
3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 681.71 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59912482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).