N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide

C26H25BrClN3O5S — CID 124535029

IUPACN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESC=CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C26H25BrClN3O5S/c1-4-13-36-25-23(27)14-19(15-24(25)35-2)16-29-30-26(32)20-7-11-22(12-8-20)31(37(3,33)34)17-18-5-9-21(28)10-6-18/h4-12,14-16H,1,13,17H2,2-3H3,(H,30,32)/b29-16-
InChIKeyKISOCKATYLZGIV-MWLSYYOVSA-N
MW606.93 g/mol
LogP5.41
Rot. Bonds11

About N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide

N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 124535029) has the molecular formula C26H25BrClN3O5S and a molecular weight of 606.93 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
PubChem CID124535029
Molecular FormulaC26H25BrClN3O5S
Molecular Weight606.93 g/mol
Exact Mass605.04
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESC=CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C26H25BrClN3O5S/c1-4-13-36-25-23(27)14-19(15-24(25)35-2)16-29-30-26(32)20-7-11-22(12-8-20)31(37(3,33)34)17-18-5-9-21(28)10-6-18/h4-12,14-16H,1,13,17H2,2-3H3,(H,30,32)/b29-16-
InChIKeyKISOCKATYLZGIV-MWLSYYOVSA-N
XLogP5.41
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148844
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
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126330925
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 43879574
2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 92649444
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126033452
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide (CID 124535029) is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide is C=CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is KISOCKATYLZGIV-MWLSYYOVSA-N. The full InChI is InChI=1S/C26H25BrClN3O5S/c1-4-13-36-25-23(27)14-19(15-24(25)35-2)16-29-30-26(32)20-7-11-22(12-8-20)31(37(3,33)34)17-18-5-9-21(28)10-6-18/h4-12,14-16H,1,13,17H2,2-3H3,(H,30,32)/b29-16-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide?
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 606.93 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 124535029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).