N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide

C21H18N4O6S — CID 102060120

IUPACN-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide
SMILESC/C(=N\c1cccc([N+](=O)[O-])c1)N(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18N4O6S/c1-15-6-12-21(13-7-15)32(30,31)23(18-8-10-19(11-9-18)24(26)27)16(2)22-17-4-3-5-20(14-17)25(28)29/h3-14H,1-2H3/b22-16+
InChIKeyVXRIJCDSBPOSFB-CJLVFECKSA-N
MW454.46 g/mol
LogP4.76
Rot. Bonds6

About N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide

N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide (PubChem CID 102060120) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide
PubChem CID102060120
Molecular FormulaC21H18N4O6S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC NameN-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide
SMILESC/C(=N\c1cccc([N+](=O)[O-])c1)N(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18N4O6S/c1-15-6-12-21(13-7-15)32(30,31)23(18-8-10-19(11-9-18)24(26)27)16(2)22-17-4-3-5-20(14-17)25(28)29/h3-14H,1-2H3/b22-16+
InChIKeyVXRIJCDSBPOSFB-CJLVFECKSA-N
XLogP4.76
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4585726
N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide
CID 4863246
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-methyl-N'-(4-methylphenyl)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
CID 12032096
N'-(4-chlorophenyl)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylethanimidamide
CID 14640908
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
CID 71664215
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
2-(3-nitrophenyl)guanidine
CID 15667866
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide (CID 102060120) is N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide is C/C(=N\c1cccc([N+](=O)[O-])c1)N(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide?
The InChIKey is VXRIJCDSBPOSFB-CJLVFECKSA-N. The full InChI is InChI=1S/C21H18N4O6S/c1-15-6-12-21(13-7-15)32(30,31)23(18-8-10-19(11-9-18)24(26)27)16(2)22-17-4-3-5-20(14-17)25(28)29/h3-14H,1-2H3/b22-16+.
What are the key properties of N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide?
N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide has a molecular weight of 454.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide is sourced from PubChem (CID 102060120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).