N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide

C18H13ClN4O4S — CID 5076453

IUPACN'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N=C(Nc2cccnc2)c2ccccc2)c1
InChIInChI=1S/C18H13ClN4O4S/c19-16-9-8-15(23(24)25)11-17(16)28(26,27)22-18(13-5-2-1-3-6-13)21-14-7-4-10-20-12-14/h1-12H,(H,21,22)
InChIKeyJIQXRAXRNQPDAB-UHFFFAOYSA-N
MW416.85 g/mol
LogP3.89
Rot. Bonds5

About N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide

N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide (PubChem CID 5076453) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide
PubChem CID5076453
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC NameN'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N=C(Nc2cccnc2)c2ccccc2)c1
InChIInChI=1S/C18H13ClN4O4S/c19-16-9-8-15(23(24)25)11-17(16)28(26,27)22-18(13-5-2-1-3-6-13)21-14-7-4-10-20-12-14/h1-12H,(H,21,22)
InChIKeyJIQXRAXRNQPDAB-UHFFFAOYSA-N
XLogP3.89
TPSA114.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
2-(methylamino)-5-nitro-N-pyridin-3-ylbenzenesulfonamide
CID 62150398
N-(2-chloro-4-nitrophenyl)pyridine-3-carboxamide
CID 2850411
N-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39188695
N-(2-chlorophenyl)-5-nitro-2-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzenesulfonamide
CID 6080364
2-(2,4-dinitrophenyl)-N-pyridin-3-ylacetamide
CID 4631764
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6536173
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
3-nitro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26591854
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-pyridin-3-ylacetamide
CID 23876415
2-chloro-N-(2-nitrophenyl)-5-(pyridin-3-ylsulfamoyl)benzamide
CID 25040314

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide?
The IUPAC name of N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide (CID 5076453) is N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide.
What is the SMILES notation for N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide?
The canonical SMILES for N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N=C(Nc2cccnc2)c2ccccc2)c1.
What is the InChIKey of N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide?
The InChIKey is JIQXRAXRNQPDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c19-16-9-8-15(23(24)25)11-17(16)28(26,27)22-18(13-5-2-1-3-6-13)21-14-7-4-10-20-12-14/h1-12H,(H,21,22).
What are the key properties of N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide?
N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide has a molecular weight of 416.85 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide is sourced from PubChem (CID 5076453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).