4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide

C23H22N4O5S — CID 126033173

IUPAC4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccccc3[N+](=O)[O-])cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H22N4O5S/c1-17-7-9-18(10-8-17)16-26(33(2,31)32)21-13-11-19(12-14-21)23(28)25-24-15-20-5-3-4-6-22(20)27(29)30/h3-15H,16H2,1-2H3,(H,25,28)/b24-15-
InChIKeyVKQJODRADXIHJW-IWIPYMOSSA-N
MW466.52 g/mol
LogP3.63
Rot. Bonds8

About 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide

4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide (PubChem CID 126033173) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
PubChem CID126033173
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccccc3[N+](=O)[O-])cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H22N4O5S/c1-17-7-9-18(10-8-17)16-26(33(2,31)32)21-13-11-19(12-14-21)23(28)25-24-15-20-5-3-4-6-22(20)27(29)30/h3-15H,16H2,1-2H3,(H,25,28)/b24-15-
InChIKeyVKQJODRADXIHJW-IWIPYMOSSA-N
XLogP3.63
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.63
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)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150873
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722
4-[benzyl(methylsulfonyl)amino]-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 21212164
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 126189353
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 94837705
4-[benzyl(methylsulfonyl)amino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 1361978
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033361

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide (CID 126033173) is 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide is Cc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccccc3[N+](=O)[O-])cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide?
The InChIKey is VKQJODRADXIHJW-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-17-7-9-18(10-8-17)16-26(33(2,31)32)21-13-11-19(12-14-21)23(28)25-24-15-20-5-3-4-6-22(20)27(29)30/h3-15H,16H2,1-2H3,(H,25,28)/b24-15-.
What are the key properties of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide?
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide has a molecular weight of 466.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 126033173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).