N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide

C21H16N8O7S2 — CID 23387048

IUPACN-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide
SMILESO=C(NNc1cccc(NS(=O)(=O)c2cccc(NC=S)c2)c1)n1nc([N+](=O)[O-])c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H16N8O7S2/c30-21(27-19-8-7-16(28(31)32)11-18(19)20(25-27)29(33)34)24-23-14-4-1-5-15(9-14)26-38(35,36)17-6-2-3-13(10-17)22-12-37/h1-12,23,26H,(H,22,37)(H,24,30)
InChIKeyTZLHQEOAALCTEQ-UHFFFAOYSA-N
MW556.54 g/mol
LogP3.61
Rot. Bonds9

About N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide

N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide (PubChem CID 23387048) has the molecular formula C21H16N8O7S2 and a molecular weight of 556.54 g/mol. Its IUPAC name is N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide.

Molecular Properties

Compound NameN-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide
PubChem CID23387048
Molecular FormulaC21H16N8O7S2
Molecular Weight556.54 g/mol
Exact Mass556.06
IUPAC NameN-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide
SMILESO=C(NNc1cccc(NS(=O)(=O)c2cccc(NC=S)c2)c1)n1nc([N+](=O)[O-])c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H16N8O7S2/c30-21(27-19-8-7-16(28(31)32)11-18(19)20(25-27)29(33)34)24-23-14-4-1-5-15(9-14)26-38(35,36)17-6-2-3-13(10-17)22-12-37/h1-12,23,26H,(H,22,37)(H,24,30)
InChIKeyTZLHQEOAALCTEQ-UHFFFAOYSA-N
XLogP3.61
TPSA203.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-Hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea
CID 22889752
N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
CID 22889964
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide
CID 22943150
N-[3-[[3-[2-[3,5-bis(dihydroxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide
CID 90803154

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide?
The IUPAC name of N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide (CID 23387048) is N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide.
What is the SMILES notation for N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide?
The canonical SMILES for N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide is O=C(NNc1cccc(NS(=O)(=O)c2cccc(NC=S)c2)c1)n1nc([N+](=O)[O-])c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide?
The InChIKey is TZLHQEOAALCTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O7S2/c30-21(27-19-8-7-16(28(31)32)11-18(19)20(25-27)29(33)34)24-23-14-4-1-5-15(9-14)26-38(35,36)17-6-2-3-13(10-17)22-12-37/h1-12,23,26H,(H,22,37)(H,24,30).
What are the key properties of N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide?
N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide has a molecular weight of 556.54 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide is sourced from PubChem (CID 23387048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).