N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

C36H48N6O6S — CID 22889977

IUPACN-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1ccc(NNC(=O)n2ncc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C36H48N6O6S/c1-7-8-9-10-11-12-22-48-32-21-16-26(36(5,6)25-35(2,3)4)23-33(32)49(46,47)40-28-19-17-27(18-20-28)38-39-34(43)41-30-14-13-15-31(42(44)45)29(30)24-37-41/h13-21,23-24,38,40H,7-12,22,25H2,1-6H3,(H,39,43)
InChIKeyQIOSACBGBGYYLY-UHFFFAOYSA-N
MW692.88 g/mol
LogP8.78
Rot. Bonds16

About N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (PubChem CID 22889977) has the molecular formula C36H48N6O6S and a molecular weight of 692.88 g/mol. Its IUPAC name is N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
PubChem CID22889977
Molecular FormulaC36H48N6O6S
Molecular Weight692.88 g/mol
Exact Mass692.34
IUPAC NameN-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1ccc(NNC(=O)n2ncc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C36H48N6O6S/c1-7-8-9-10-11-12-22-48-32-21-16-26(36(5,6)25-35(2,3)4)23-33(32)49(46,47)40-28-19-17-27(18-20-28)38-39-34(43)41-30-14-13-15-31(42(44)45)29(30)24-37-41/h13-21,23-24,38,40H,7-12,22,25H2,1-6H3,(H,39,43)
InChIKeyQIOSACBGBGYYLY-UHFFFAOYSA-N
XLogP8.78
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]methanesulfonamide
CID 22889982
N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-(2-oxidoperoxysulfanylethyl)piperidin-1-ium-1-yl]acetamide
CID 59916327
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 54011921
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
N-[3-[7-bromo-6-(2,6-dimethoxyphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 101147438
N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide
CID 91704313
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
CID 19681044
4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
CID 53439952

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (CID 22889977) is N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1ccc(NNC(=O)n2ncc3c([N+](=O)[O-])cccc32)cc1.
What is the InChIKey of N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The InChIKey is QIOSACBGBGYYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O6S/c1-7-8-9-10-11-12-22-48-32-21-16-26(36(5,6)25-35(2,3)4)23-33(32)49(46,47)40-28-19-17-27(18-20-28)38-39-34(43)41-30-14-13-15-31(42(44)45)29(30)24-37-41/h13-21,23-24,38,40H,7-12,22,25H2,1-6H3,(H,39,43).
What are the key properties of N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide has a molecular weight of 692.88 g/mol, XLogP of 8.78, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 22889977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).