4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide

C21H18N4O5S — CID 21212190

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
SMILESCN(c1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N4O5S/c1-24(31(29,30)20-8-3-2-4-9-20)18-12-10-17(11-13-18)21(26)23-22-15-16-6-5-7-19(14-16)25(27)28/h2-15H,1H3,(H,23,26)/b22-15+
InChIKeyZKRPGAOLRNMQGZ-PXLXIMEGSA-N
MW438.47 g/mol
LogP3.18
Rot. Bonds7

About 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide

4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide (PubChem CID 21212190) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
PubChem CID21212190
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
SMILESCN(c1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N4O5S/c1-24(31(29,30)20-8-3-2-4-9-20)18-12-10-17(11-13-18)21(26)23-22-15-16-6-5-7-19(14-16)25(27)28/h2-15H,1H3,(H,23,26)/b22-15+
InChIKeyZKRPGAOLRNMQGZ-PXLXIMEGSA-N
XLogP3.18
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide (CID 21212190) is 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide is CN(c1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is ZKRPGAOLRNMQGZ-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-24(31(29,30)20-8-3-2-4-9-20)18-12-10-17(11-13-18)21(26)23-22-15-16-6-5-7-19(14-16)25(27)28/h2-15H,1H3,(H,23,26)/b22-15+.
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide?
4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 438.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 21212190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).