4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide

C23H20Cl2N4O5S — CID 98050757

IUPAC4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20Cl2N4O5S/c1-15(17-10-12-19(13-11-17)29(31)32)26-27-23(30)18-8-6-16(7-9-18)14-28(35(2,33)34)21-5-3-4-20(24)22(21)25/h3-13H,14H2,1-2H3,(H,27,30)/b26-15-
InChIKeyCDKRUAPIAFDMRB-YSMPRRRNSA-N
MW535.41 g/mol
LogP5.02
Rot. Bonds8

About 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide

4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide (PubChem CID 98050757) has the molecular formula C23H20Cl2N4O5S and a molecular weight of 535.41 g/mol. Its IUPAC name is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
PubChem CID98050757
Molecular FormulaC23H20Cl2N4O5S
Molecular Weight535.41 g/mol
Exact Mass534.05
IUPAC Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20Cl2N4O5S/c1-15(17-10-12-19(13-11-17)29(31)32)26-27-23(30)18-8-6-16(7-9-18)14-28(35(2,33)34)21-5-3-4-20(24)22(21)25/h3-13H,14H2,1-2H3,(H,27,30)/b26-15-
InChIKeyCDKRUAPIAFDMRB-YSMPRRRNSA-N
XLogP5.02
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 55.02
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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Related Compounds

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 98050753
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 92644386
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126031320
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide
CID 92644401
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 126189353
N-[1-(4-acetamidophenyl)ethylideneamino]-2-[benzyl(methylsulfonyl)amino]benzamide
CID 1278302
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 98094037
4-nitro-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
CID 5217077
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 5442791
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide (CID 98050757) is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide is C/C(=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide?
The InChIKey is CDKRUAPIAFDMRB-YSMPRRRNSA-N. The full InChI is InChI=1S/C23H20Cl2N4O5S/c1-15(17-10-12-19(13-11-17)29(31)32)26-27-23(30)18-8-6-16(7-9-18)14-28(35(2,33)34)21-5-3-4-20(24)22(21)25/h3-13H,14H2,1-2H3,(H,27,30)/b26-15-.
What are the key properties of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide?
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide has a molecular weight of 535.41 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 98050757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).