4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide

C33H34N4O5S — CID 126031440

IUPAC4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccc(OCC(=O)NCCc4ccccc4)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C33H34N4O5S/c1-25-8-10-28(11-9-25)23-37(43(2,40)41)30-16-14-29(15-17-30)33(39)36-35-22-27-12-18-31(19-13-27)42-24-32(38)34-21-20-26-6-4-3-5-7-26/h3-19,22H,20-21,23-24H2,1-2H3,(H,34,38)(H,36,39)/b35-22-
InChIKeyIIZQRRQZMSIZRF-QHDYCIAZSA-N
MW598.73 g/mol
LogP4.46
Rot. Bonds13

About 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide

4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126031440) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide
PubChem CID126031440
Molecular FormulaC33H34N4O5S
Molecular Weight598.73 g/mol
Exact Mass598.22
IUPAC Name4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccc(OCC(=O)NCCc4ccccc4)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C33H34N4O5S/c1-25-8-10-28(11-9-25)23-37(43(2,40)41)30-16-14-29(15-17-30)33(39)36-35-22-27-12-18-31(19-13-27)42-24-32(38)34-21-20-26-6-4-3-5-7-26/h3-19,22H,20-21,23-24H2,1-2H3,(H,34,38)(H,36,39)/b35-22-
InChIKeyIIZQRRQZMSIZRF-QHDYCIAZSA-N
XLogP4.46
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 54.46
H-Bond Donors ≤ 52
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

2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 92649444
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
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30128820
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033739
4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5139007
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
2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124534985
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126033452
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035355

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide (CID 126031440) is 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(CN(c2ccc(C(=O)N/N=C\c3ccc(OCC(=O)NCCc4ccccc4)cc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is IIZQRRQZMSIZRF-QHDYCIAZSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-25-8-10-28(11-9-25)23-37(43(2,40)41)30-16-14-29(15-17-30)33(39)36-35-22-27-12-18-31(19-13-27)42-24-32(38)34-21-20-26-6-4-3-5-7-26/h3-19,22H,20-21,23-24H2,1-2H3,(H,34,38)(H,36,39)/b35-22-.
What are the key properties of 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide?
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 598.73 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126031440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).