N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

C31H31N3O5S — CID 126033739

IUPACN-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H31N3O5S/c1-23-9-11-24(12-10-23)21-34(40(3,36)37)28-16-14-27(15-17-28)31(35)33-32-20-26-13-18-29(30(19-26)38-2)39-22-25-7-5-4-6-8-25/h4-20H,21-22H2,1-3H3,(H,33,35)/b32-20-
InChIKeyDIVMLRDBECWEDY-RGXNXFOYSA-N
MW557.67 g/mol
LogP5.31
Rot. Bonds11

About N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 126033739) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID126033739
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC NameN-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H31N3O5S/c1-23-9-11-24(12-10-23)21-34(40(3,36)37)28-16-14-27(15-17-28)31(35)33-32-20-26-13-18-29(30(19-26)38-2)39-22-25-7-5-4-6-8-25/h4-20H,21-22H2,1-3H3,(H,33,35)/b32-20-
InChIKeyDIVMLRDBECWEDY-RGXNXFOYSA-N
XLogP5.31
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135951620
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150873
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035355
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 126031440
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126033452
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 126033739) is N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is DIVMLRDBECWEDY-RGXNXFOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-23-9-11-24(12-10-23)21-34(40(3,36)37)28-16-14-27(15-17-28)31(35)33-32-20-26-13-18-29(30(19-26)38-2)39-22-25-7-5-4-6-8-25/h4-20H,21-22H2,1-3H3,(H,33,35)/b32-20-.
What are the key properties of N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 557.67 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 126033739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).