4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline

C17H14N4O7S — CID 23145625

IUPAC4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline
SMILESCS(=O)(=O)c1ccc(Oc2cc([N+](=O)[O-])c(N)cc2Oc2ccc[n+]([O-])c2)cn1
InChIInChI=1S/C17H14N4O7S/c1-29(25,26)17-5-4-11(9-19-17)27-16-8-14(21(23)24)13(18)7-15(16)28-12-3-2-6-20(22)10-12/h2-10H,18H2,1H3
InChIKeyQQZHWSJCAUNQGH-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.19
Rot. Bonds6

About 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline

4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline (PubChem CID 23145625) has the molecular formula C17H14N4O7S and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline.

Molecular Properties

Compound Name4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline
PubChem CID23145625
Molecular FormulaC17H14N4O7S
Molecular Weight418.39 g/mol
Exact Mass418.06
IUPAC Name4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline
SMILESCS(=O)(=O)c1ccc(Oc2cc([N+](=O)[O-])c(N)cc2Oc2ccc[n+]([O-])c2)cn1
InChIInChI=1S/C17H14N4O7S/c1-29(25,26)17-5-4-11(9-19-17)27-16-8-14(21(23)24)13(18)7-15(16)28-12-3-2-6-20(22)10-12/h2-10H,18H2,1H3
InChIKeyQQZHWSJCAUNQGH-UHFFFAOYSA-N
XLogP2.19
TPSA161.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline
CID 150639219
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine
CID 66726079
2-ethyl-4-[(6-methylsulfonyl-3-pyridinyl)oxy]aniline
CID 66725908
6-amino-2-fluoro-3-[(6-methylsulfonyl-3-pyridinyl)oxy]phenol
CID 58237043
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-(2-fluorophenoxy)benzene-1,2-diamine
CID 23145595
2-methyl-5-(2-methyl-3-nitrophenoxy)pyridine
CID 69456314
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
(1R)-1-[5-(4,5-dichloro-2-nitrophenoxy)-2-pyridinyl]ethanamine
CID 107500145
5-nitro-2,4-diphenoxypyridine
CID 139217922

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline?
The IUPAC name of 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline (CID 23145625) is 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline.
What is the SMILES notation for 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline?
The canonical SMILES for 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline is CS(=O)(=O)c1ccc(Oc2cc([N+](=O)[O-])c(N)cc2Oc2ccc[n+]([O-])c2)cn1.
What is the InChIKey of 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline?
The InChIKey is QQZHWSJCAUNQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O7S/c1-29(25,26)17-5-4-11(9-19-17)27-16-8-14(21(23)24)13(18)7-15(16)28-12-3-2-6-20(22)10-12/h2-10H,18H2,1H3.
What are the key properties of 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline?
4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline has a molecular weight of 418.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline is sourced from PubChem (CID 23145625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).