N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide

C15H15N3O4S — CID 154719424

IUPACN'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide
SMILESC/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O4S/c1-11-3-9-15(10-4-11)23(21,22)17-12(2)16-13-5-7-14(8-6-13)18(19)20/h3-10H,1-2H3,(H,16,17)
InChIKeySXJPUOWVXDAHIM-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.12
Rot. Bonds4

About N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide

N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide (PubChem CID 154719424) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide
PubChem CID154719424
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide
SMILESC/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O4S/c1-11-3-9-15(10-4-11)23(21,22)17-12(2)16-13-5-7-14(8-6-13)18(19)20/h3-10H,1-2H3,(H,16,17)
InChIKeySXJPUOWVXDAHIM-UHFFFAOYSA-N
XLogP3.12
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-(3,5-dimethylphenyl)-N'-(4-methylphenyl)sulfonylethanimidamide
CID 154719199
N-chloro-N'-(4-nitrophenyl)sulfonylethanimidamide
CID 5151579
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide
CID 2289055
N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
CID 163339519
methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium
CID 10951412
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(NE)-4-methyl-N-[methyl-(4-nitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
CID 11151913
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide (CID 154719424) is N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide is C/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide?
The InChIKey is SXJPUOWVXDAHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-11-3-9-15(10-4-11)23(21,22)17-12(2)16-13-5-7-14(8-6-13)18(19)20/h3-10H,1-2H3,(H,16,17).
What are the key properties of N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide?
N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide has a molecular weight of 333.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide is sourced from PubChem (CID 154719424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).