N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline

C21H18N4O6S — CID 6016551

IUPACN-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc(S(=O)(=O)C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C21H18N4O6S/c1-15-7-10-18(11-8-15)32(30,31)14-20(16-5-3-2-4-6-16)23-22-19-12-9-17(24(26)27)13-21(19)25(28)29/h2-13,22H,14H2,1H3/b23-20+
InChIKeyUWHDWIIDKMMLMW-BSYVCWPDSA-N
MW454.46 g/mol
LogP4.10
Rot. Bonds8

About N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline

N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline (PubChem CID 6016551) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline
PubChem CID6016551
Molecular FormulaC21H18N4O6S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC NameN-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc(S(=O)(=O)C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C21H18N4O6S/c1-15-7-10-18(11-8-15)32(30,31)14-20(16-5-3-2-4-6-16)23-22-19-12-9-17(24(26)27)13-21(19)25(28)29/h2-13,22H,14H2,1H3/b23-20+
InChIKeyUWHDWIIDKMMLMW-BSYVCWPDSA-N
XLogP4.10
TPSA144.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-[(2Z)-2-[2-(benzenesulfonyl)-1-(4-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 145952604
4-[(2Z)-2-[2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 145960207
1,3-Diphenyl-2-propen-1-one (2,4-dinitrophenyl)hydrazone
CID 6115999
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424
N-[4-[C-[4-(benzenesulfonamido)phenyl]-N-(2,4-dinitroanilino)carbonimidoyl]phenyl]benzenesulfonamide
CID 44342988
1-(4-((4-(N-(2,4-Bis(hydroxy(oxido)amino)phenyl)ethanehydrazonoyl)phenyl)thio)phenyl)ethanone (2,4-bis(hydroxy(oxido)amino)phenyl)hydrazone
CID 5464883
Chalcone 2,4-dinitrophenylhydrazone
CID 2826807
2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline
CID 135086039
N-(Difluoromethyl)-N-[4-[1-[2-(2,4-dinitrophenyl)hydrazinylidene]ethyl]phenyl]-4-methylbenzenesulfonamide
CID 5082689
N-(difluoromethyl)-N-[4-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]-4-methylbenzenesulfonamide
CID 6265482
N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2,4-dinitroaniline
CID 8037338
N-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 8337568

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline (CID 6016551) is N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline is Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline?
The InChIKey is UWHDWIIDKMMLMW-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H18N4O6S/c1-15-7-10-18(11-8-15)32(30,31)14-20(16-5-3-2-4-6-16)23-22-19-12-9-17(24(26)27)13-21(19)25(28)29/h2-13,22H,14H2,1H3/b23-20+.
What are the key properties of N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline has a molecular weight of 454.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(4-methylphenyl)sulfonyl-1-phenylethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 6016551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).