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

C23H20BrCl2N3O3S — CID 98050753

IUPACN-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
SMILESC/C(=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrCl2N3O3S/c1-15(17-10-12-19(24)13-11-17)27-28-23(30)18-8-6-16(7-9-18)14-29(33(2,31)32)21-5-3-4-20(25)22(21)26/h3-13H,14H2,1-2H3,(H,28,30)/b27-15-
InChIKeyKURKEYQGWBIGFN-DICXZTSXSA-N
MW569.31 g/mol
LogP5.88
Rot. Bonds7

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

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 98050753) has the molecular formula C23H20BrCl2N3O3S and a molecular weight of 569.31 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
PubChem CID98050753
Molecular FormulaC23H20BrCl2N3O3S
Molecular Weight569.31 g/mol
Exact Mass566.98
IUPAC NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
SMILESC/C(=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrCl2N3O3S/c1-15(17-10-12-19(24)13-11-17)27-28-23(30)18-8-6-16(7-9-18)14-29(33(2,31)32)21-5-3-4-20(25)22(21)26/h3-13H,14H2,1-2H3,(H,28,30)/b27-15-
InChIKeyKURKEYQGWBIGFN-DICXZTSXSA-N
XLogP5.88
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.31
LogP ≤ 55.88
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-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 98050757
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 92644386
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 27868265
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-[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
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 5442791
2-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 6103783
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588338
2-[(4-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132629430
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126032247

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide (CID 98050753) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide is C/C(=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is KURKEYQGWBIGFN-DICXZTSXSA-N. The full InChI is InChI=1S/C23H20BrCl2N3O3S/c1-15(17-10-12-19(24)13-11-17)27-28-23(30)18-8-6-16(7-9-18)14-29(33(2,31)32)21-5-3-4-20(25)22(21)26/h3-13H,14H2,1-2H3,(H,28,30)/b27-15-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide?
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 569.31 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 98050753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).