N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide

C18H12Cl2N4O5S — CID 2798557

IUPACN'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide
SMILESNC(=NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1cccnc1
InChIInChI=1S/C18H12Cl2N4O5S/c19-15-8-14(30(27,28)23-18(21)11-2-1-7-22-10-11)9-16(20)17(15)29-13-5-3-12(4-6-13)24(25)26/h1-10H,(H2,21,23)
InChIKeyGLGJEMSORSLUBP-UHFFFAOYSA-N
MW467.29 g/mol
LogP4.18
Rot. Bonds6

About N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide

N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide (PubChem CID 2798557) has the molecular formula C18H12Cl2N4O5S and a molecular weight of 467.29 g/mol. Its IUPAC name is N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide
PubChem CID2798557
Molecular FormulaC18H12Cl2N4O5S
Molecular Weight467.29 g/mol
Exact Mass465.99
IUPAC NameN'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide
SMILESNC(=NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1cccnc1
InChIInChI=1S/C18H12Cl2N4O5S/c19-15-8-14(30(27,28)23-18(21)11-2-1-7-22-10-11)9-16(20)17(15)29-13-5-3-12(4-6-13)24(25)26/h1-10H,(H2,21,23)
InChIKeyGLGJEMSORSLUBP-UHFFFAOYSA-N
XLogP4.18
TPSA137.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-nitrophenyl)methyl]pyridine-3-carboximidamide
CID 19734501
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 59982411
4-(4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 1355803
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide
CID 5076453
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
N-(2-chloro-4-nitrophenyl)pyridine-3-carboxamide
CID 2850411
N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide
CID 159841678
(2-chloro-4-phenoxyphenyl)-pyridin-3-ylmethanone
CID 175689937
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate
CID 5348291

Frequently Asked Questions

What is the IUPAC name of N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide?
The IUPAC name of N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide (CID 2798557) is N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide.
What is the SMILES notation for N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide?
The canonical SMILES for N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide is NC(=NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1cccnc1.
What is the InChIKey of N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide?
The InChIKey is GLGJEMSORSLUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O5S/c19-15-8-14(30(27,28)23-18(21)11-2-1-7-22-10-11)9-16(20)17(15)29-13-5-3-12(4-6-13)24(25)26/h1-10H,(H2,21,23).
What are the key properties of N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide?
N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide has a molecular weight of 467.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylpyridine-3-carboximidamide is sourced from PubChem (CID 2798557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).