N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

C24H24BrN3O3S — CID 1279970

IUPACN-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NN=Cc3ccccc3Br)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H24BrN3O3S/c1-17-8-13-22(14-18(17)2)28(32(3,30)31)16-19-9-11-20(12-10-19)24(29)27-26-15-21-6-4-5-7-23(21)25/h4-15H,16H2,1-3H3,(H,27,29)
InChIKeyNYNWRUNGWXAMOS-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.80
Rot. Bonds7

About N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide

N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 1279970) has the molecular formula C24H24BrN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
PubChem CID1279970
Molecular FormulaC24H24BrN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.07
IUPAC NameN-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NN=Cc3ccccc3Br)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H24BrN3O3S/c1-17-8-13-22(14-18(17)2)28(32(3,30)31)16-19-9-11-20(12-10-19)24(29)27-26-15-21-6-4-5-7-23(21)25/h4-15H,16H2,1-3H3,(H,27,29)
InChIKeyNYNWRUNGWXAMOS-UHFFFAOYSA-N
XLogP4.80
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 28588326
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 43878763
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 28588330
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878767
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 92661635
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588336
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878724
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878738
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 3128305
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide (CID 1279970) is N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is Cc1ccc(N(Cc2ccc(C(=O)NN=Cc3ccccc3Br)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is NYNWRUNGWXAMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O3S/c1-17-8-13-22(14-18(17)2)28(32(3,30)31)16-19-9-11-20(12-10-19)24(29)27-26-15-21-6-4-5-7-23(21)25/h4-15H,16H2,1-3H3,(H,27,29).
What are the key properties of N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 514.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 1279970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).