3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid

C30H25N7O11S2 — CID 71189888

IUPAC3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C(=O)O)c5)c4)cc3)c2c1
InChIInChI=1S/C30H25N7O11S2/c1-48-28(38)14-18-12-26-25(27(13-18)37(42)43)17-31-36(26)30(41)33-32-20-8-10-21(11-9-20)34-50(46,47)24-7-3-5-22(16-24)35-49(44,45)23-6-2-4-19(15-23)29(39)40/h2-13,15-17,32,34-35H,14H2,1H3,(H,33,41)(H,39,40)
InChIKeyWLAUUJHNKGNTCI-UHFFFAOYSA-N
MW723.70 g/mol
LogP3.54
Rot. Bonds12

About 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid

3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 71189888) has the molecular formula C30H25N7O11S2 and a molecular weight of 723.70 g/mol. Its IUPAC name is 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid
PubChem CID71189888
Molecular FormulaC30H25N7O11S2
Molecular Weight723.70 g/mol
Exact Mass723.11
IUPAC Name3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C(=O)O)c5)c4)cc3)c2c1
InChIInChI=1S/C30H25N7O11S2/c1-48-28(38)14-18-12-26-25(27(13-18)37(42)43)17-31-36(26)30(41)33-32-20-8-10-21(11-9-20)34-50(46,47)24-7-3-5-22(16-24)35-49(44,45)23-6-2-4-19(15-23)29(39)40/h2-13,15-17,32,34-35H,14H2,1H3,(H,33,41)(H,39,40)
InChIKeyWLAUUJHNKGNTCI-UHFFFAOYSA-N
XLogP3.54
TPSA258.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.70
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid (CID 71189888) is 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid is COC(=O)Cc1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C(=O)O)c5)c4)cc3)c2c1.
What is the InChIKey of 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is WLAUUJHNKGNTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O11S2/c1-48-28(38)14-18-12-26-25(27(13-18)37(42)43)17-31-36(26)30(41)33-32-20-8-10-21(11-9-20)34-50(46,47)24-7-3-5-22(16-24)35-49(44,45)23-6-2-4-19(15-23)29(39)40/h2-13,15-17,32,34-35H,14H2,1H3,(H,33,41)(H,39,40).
What are the key properties of 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid?
3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 723.70 g/mol, XLogP of 3.54, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-[2-[6-(2-methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 71189888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).