N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole

C36H26N12O9S2 — CID 90691775

IUPACN-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole
SMILESCc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5cc(C#N)c([N+](=O)[O-])cc54)cc3)c2)c1.[C-]#[N+]c1cc2cn[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C28H22N8O7S2.C8H4N4O2/c1-18-4-2-6-24(12-18)44(40,41)34-23-5-3-7-25(14-23)45(42,43)33-22-10-8-21(9-11-22)31-32-28(37)35-26-15-27(36(38)39)19(16-29)13-20(26)17-30-35;1-9-7-2-5-4-10-11-6(5)3-8(7)12(13)14/h2-15,17,31,33-34H,1H3,(H,32,37);2-4H,(H,10,11)
InChIKeyFIMUVLCRALHIJA-UHFFFAOYSA-N
MW834.81 g/mol
LogP6.33
Rot. Bonds10

About N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole

N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole (PubChem CID 90691775) has the molecular formula C36H26N12O9S2 and a molecular weight of 834.81 g/mol. Its IUPAC name is N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole.

Molecular Properties

Compound NameN-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole
PubChem CID90691775
Molecular FormulaC36H26N12O9S2
Molecular Weight834.81 g/mol
Exact Mass834.14
IUPAC NameN-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole
SMILESCc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5cc(C#N)c([N+](=O)[O-])cc54)cc3)c2)c1.[C-]#[N+]c1cc2cn[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C28H22N8O7S2.C8H4N4O2/c1-18-4-2-6-24(12-18)44(40,41)34-23-5-3-7-25(14-23)45(42,43)33-22-10-8-21(9-11-22)31-32-28(37)35-26-15-27(36(38)39)19(16-29)13-20(26)17-30-35;1-9-7-2-5-4-10-11-6(5)3-8(7)12(13)14/h2-15,17,31,33-34H,1H3,(H,32,37);2-4H,(H,10,11)
InChIKeyFIMUVLCRALHIJA-UHFFFAOYSA-N
XLogP6.33
TPSA294.40 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.81
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole?
The IUPAC name of N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole (CID 90691775) is N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole.
What is the SMILES notation for N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole?
The canonical SMILES for N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole is Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5cc(C#N)c([N+](=O)[O-])cc54)cc3)c2)c1.[C-]#[N+]c1cc2cn[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole?
The InChIKey is FIMUVLCRALHIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O7S2.C8H4N4O2/c1-18-4-2-6-24(12-18)44(40,41)34-23-5-3-7-25(14-23)45(42,43)33-22-10-8-21(9-11-22)31-32-28(37)35-26-15-27(36(38)39)19(16-29)13-20(26)17-30-35;1-9-7-2-5-4-10-11-6(5)3-8(7)12(13)14/h2-15,17,31,33-34H,1H3,(H,32,37);2-4H,(H,10,11).
What are the key properties of N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole?
N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole has a molecular weight of 834.81 g/mol, XLogP of 6.33, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide;5-isocyano-6-nitro-1H-indazole is sourced from PubChem (CID 90691775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).