N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide

C20H17N3O4S — CID 2906200

IUPACN'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide
SMILESCN(C(=NS(=O)(=O)c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O4S/c1-22(17-11-8-12-18(15-17)23(24)25)20(16-9-4-2-5-10-16)21-28(26,27)19-13-6-3-7-14-19/h2-15H,1H3
InChIKeyVTVMLFKJEHGVOV-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.87
Rot. Bonds5

About N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide

N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide (PubChem CID 2906200) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide
PubChem CID2906200
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide
SMILESCN(C(=NS(=O)(=O)c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O4S/c1-22(17-11-8-12-18(15-17)23(24)25)20(16-9-4-2-5-10-16)21-28(26,27)19-13-6-3-7-14-19/h2-15H,1H3
InChIKeyVTVMLFKJEHGVOV-UHFFFAOYSA-N
XLogP3.87
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
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'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide (CID 2906200) is N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide is CN(C(=NS(=O)(=O)c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide?
The InChIKey is VTVMLFKJEHGVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-22(17-11-8-12-18(15-17)23(24)25)20(16-9-4-2-5-10-16)21-28(26,27)19-13-6-3-7-14-19/h2-15H,1H3.
What are the key properties of N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide?
N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide has a molecular weight of 395.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide is sourced from PubChem (CID 2906200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).