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

C20H17N3O4S — CID 6374985

IUPACN'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(16-5-3-2-4-6-16)21-17-9-11-18(12-10-17)23(24)25/h2-14H,1H3,(H,21,22)
InChIKeyJXKZAEUVRKOYPJ-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.15
Rot. Bonds5

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

N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide (PubChem CID 6374985) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide
PubChem CID6374985
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(16-5-3-2-4-6-16)21-17-9-11-18(12-10-17)23(24)25/h2-14H,1H3,(H,21,22)
InChIKeyJXKZAEUVRKOYPJ-UHFFFAOYSA-N
XLogP4.15
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide (CID 6374985) is N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide is Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide?
The InChIKey is JXKZAEUVRKOYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(16-5-3-2-4-6-16)21-17-9-11-18(12-10-17)23(24)25/h2-14H,1H3,(H,21,22).
What are the key properties of N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide?
N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide has a molecular weight of 395.44 g/mol, XLogP of 4.15, 5 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)benzenecarboximidamide is sourced from PubChem (CID 6374985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).