4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide

C23H22BrN3O3S — CID 27868265

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-17(19-8-12-21(24)13-9-19)25-26-23(28)20-10-14-22(15-11-20)27(31(2,29)30)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,26,28)/b25-17-
InChIKeyJEQAEJHTUOZUEC-UQQQWYQISA-N
MW500.42 g/mol
LogP4.57
Rot. Bonds7

About 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide (PubChem CID 27868265) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
PubChem CID27868265
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-17(19-8-12-21(24)13-9-19)25-26-23(28)20-10-14-22(15-11-20)27(31(2,29)30)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,26,28)/b25-17-
InChIKeyJEQAEJHTUOZUEC-UQQQWYQISA-N
XLogP4.57
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.57
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

N-[(Z)-1-(4-methylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126031320
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 98050753
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126032247
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-phenylbutan-2-ylideneamino)benzamide
CID 3828945
4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide
CID 1107783
2-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 6103783
N-[1-(4-bromophenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933030
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588338
N-[1-(4-acetamidophenyl)ethylideneamino]-2-[benzyl(methylsulfonyl)amino]benzamide
CID 1278302
4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 2865943
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide
CID 43878752

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide (CID 27868265) is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide is C/C(=N/NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide?
The InChIKey is JEQAEJHTUOZUEC-UQQQWYQISA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-17(19-8-12-21(24)13-9-19)25-26-23(28)20-10-14-22(15-11-20)27(31(2,29)30)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,26,28)/b25-17-.
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide has a molecular weight of 500.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 27868265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).