N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

C20H16N4O6S — CID 6536173

IUPACN-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C20H16N4O6S/c1-14-7-10-17(11-8-14)31(29,30)22-20(15-5-3-2-4-6-15)21-18-12-9-16(23(25)26)13-19(18)24(27)28/h2-13H,1H3,(H,21,22)
InChIKeyQZFHQYDLRUNSED-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.06
Rot. Bonds6

About N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (PubChem CID 6536173) has the molecular formula C20H16N4O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
PubChem CID6536173
Molecular FormulaC20H16N4O6S
Molecular Weight440.44 g/mol
Exact Mass440.08
IUPAC NameN-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C20H16N4O6S/c1-14-7-10-17(11-8-14)31(29,30)22-20(15-5-3-2-4-6-15)21-18-12-9-16(23(25)26)13-19(18)24(27)28/h2-13H,1H3,(H,21,22)
InChIKeyQZFHQYDLRUNSED-UHFFFAOYSA-N
XLogP4.06
TPSA144.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.06
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-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
N'-(benzenesulfonyl)-4-chloro-N-(2-nitrophenyl)benzenecarboximidamide
CID 3445258
2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate
CID 3637018
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
(2,4-dinitrophenyl)carbamic acid
CID 154114547
N'-(benzenesulfonyl)-4-chloro-N-(2,4-dimethylphenyl)benzenecarboximidamide
CID 6343610
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide
CID 5044534
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N'-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 6195854
N'-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 2331143
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (CID 6536173) is N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The InChIKey is QZFHQYDLRUNSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6S/c1-14-7-10-17(11-8-14)31(29,30)22-20(15-5-3-2-4-6-15)21-18-12-9-16(23(25)26)13-19(18)24(27)28/h2-13H,1H3,(H,21,22).
What are the key properties of N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide has a molecular weight of 440.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 6536173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).