N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide

C27H22N8O9S2 — CID 22889964

IUPACN-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4nc([N+](=O)[O-])c5cc([N+](=O)[O-])ccc54)cc3)c2)cc1
InChIInChI=1S/C27H22N8O9S2/c1-17-5-12-22(13-6-17)45(41,42)32-20-3-2-4-23(15-20)46(43,44)31-19-9-7-18(8-10-19)28-29-27(36)33-25-14-11-21(34(37)38)16-24(25)26(30-33)35(39)40/h2-16,28,31-32H,1H3,(H,29,36)
InChIKeyTXPHBWQXGDMTPG-UHFFFAOYSA-N
MW666.65 g/mol
LogP4.35
Rot. Bonds10

About N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide

N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 22889964) has the molecular formula C27H22N8O9S2 and a molecular weight of 666.65 g/mol. Its IUPAC name is N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID22889964
Molecular FormulaC27H22N8O9S2
Molecular Weight666.65 g/mol
Exact Mass666.10
IUPAC NameN-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4nc([N+](=O)[O-])c5cc([N+](=O)[O-])ccc54)cc3)c2)cc1
InChIInChI=1S/C27H22N8O9S2/c1-17-5-12-22(13-6-17)45(41,42)32-20-3-2-4-23(15-20)46(43,44)31-19-9-7-18(8-10-19)28-29-27(36)33-25-14-11-21(34(37)38)16-24(25)26(30-33)35(39)40/h2-16,28,31-32H,1H3,(H,29,36)
InChIKeyTXPHBWQXGDMTPG-UHFFFAOYSA-N
XLogP4.35
TPSA237.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.65
LogP ≤ 54.35
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'}

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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-(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
N-[3-[[3-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]methanethioamide
CID 23387048
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-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide (CID 22889964) is N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4nc([N+](=O)[O-])c5cc([N+](=O)[O-])ccc54)cc3)c2)cc1.
What is the InChIKey of N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is TXPHBWQXGDMTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O9S2/c1-17-5-12-22(13-6-17)45(41,42)32-20-3-2-4-23(15-20)46(43,44)31-19-9-7-18(8-10-19)28-29-27(36)33-25-14-11-21(34(37)38)16-24(25)26(30-33)35(39)40/h2-16,28,31-32H,1H3,(H,29,36).
What are the key properties of N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 666.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,5-dinitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 22889964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).