N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide

C18H17IN4O5S — CID 165127884

IUPACN-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)c(I)nn2C1CCCCO1
InChIInChI=1S/C18H17IN4O5S/c19-18-13-11-12(8-9-14(13)22(20-18)17-7-3-4-10-28-17)21-29(26,27)16-6-2-1-5-15(16)23(24)25/h1-2,5-6,8-9,11,17,21H,3-4,7,10H2
InChIKeyWQIJOWATXQDGMS-UHFFFAOYSA-N
MW528.33 g/mol
LogP4.05
Rot. Bonds5

About N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide

N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (PubChem CID 165127884) has the molecular formula C18H17IN4O5S and a molecular weight of 528.33 g/mol. Its IUPAC name is N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
PubChem CID165127884
Molecular FormulaC18H17IN4O5S
Molecular Weight528.33 g/mol
Exact Mass528.00
IUPAC NameN-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)c(I)nn2C1CCCCO1
InChIInChI=1S/C18H17IN4O5S/c19-18-13-11-12(8-9-14(13)22(20-18)17-7-3-4-10-28-17)21-29(26,27)16-6-2-1-5-15(16)23(24)25/h1-2,5-6,8-9,11,17,21H,3-4,7,10H2
InChIKeyWQIJOWATXQDGMS-UHFFFAOYSA-N
XLogP4.05
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127905
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-(4-morpholin-4-ylphenyl)-2-nitrobenzenesulfonamide
CID 1118418
N-cyclopropyl-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 40688024
2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 997375
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
CID 53468341
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 4146785
N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
CID 115663224
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865

Frequently Asked Questions

What is the IUPAC name of N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (CID 165127884) is N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)c(I)nn2C1CCCCO1.
What is the InChIKey of N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?
The InChIKey is WQIJOWATXQDGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN4O5S/c19-18-13-11-12(8-9-14(13)22(20-18)17-7-3-4-10-28-17)21-29(26,27)16-6-2-1-5-15(16)23(24)25/h1-2,5-6,8-9,11,17,21H,3-4,7,10H2.
What are the key properties of N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?
N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide has a molecular weight of 528.33 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 165127884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).