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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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).