N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

C28H33N3O3S — CID 126032247

IUPACN-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H33N3O3S/c1-20-7-9-22(10-8-20)19-31(35(6,33)34)26-17-13-24(14-18-26)27(32)30-29-21(2)23-11-15-25(16-12-23)28(3,4)5/h7-18H,19H2,1-6H3,(H,30,32)/b29-21-
InChIKeyXWPFYAHXRKWSRQ-ANYBSYGZSA-N
MW491.66 g/mol
LogP5.41
Rot. Bonds7

About N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 126032247) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID126032247
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC NameN-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H33N3O3S/c1-20-7-9-22(10-8-20)19-31(35(6,33)34)26-17-13-24(14-18-26)27(32)30-29-21(2)23-11-15-25(16-12-23)28(3,4)5/h7-18H,19H2,1-6H3,(H,30,32)/b29-21-
InChIKeyXWPFYAHXRKWSRQ-ANYBSYGZSA-N
XLogP5.41
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.41
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-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 5039387
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 27868265
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588338
N-(cyclododecylideneamino)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126034660
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588318
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide
CID 43878752
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 126032247) is N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is C/C(=N/NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is XWPFYAHXRKWSRQ-ANYBSYGZSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-20-7-9-22(10-8-20)19-31(35(6,33)34)26-17-13-24(14-18-26)27(32)30-29-21(2)23-11-15-25(16-12-23)28(3,4)5/h7-18H,19H2,1-6H3,(H,30,32)/b29-21-.
What are the key properties of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 491.66 g/mol, XLogP of 5.41, 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-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 126032247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).