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

C28H33N3O3S — CID 5039387

IUPACN-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCC(=NNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H33N3O3S/c1-20-7-17-26(18-8-20)35(33,34)31(6)19-22-9-11-24(12-10-22)27(32)30-29-21(2)23-13-15-25(16-14-23)28(3,4)5/h7-18H,19H2,1-6H3,(H,30,32)
InChIKeyYFZQLYMQSMJXOZ-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.27
Rot. Bonds7

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

N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 5039387) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
PubChem CID5039387
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC NameN-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCC(=NNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H33N3O3S/c1-20-7-17-26(18-8-20)35(33,34)31(6)19-22-9-11-24(12-10-22)27(32)30-29-21(2)23-13-15-25(16-14-23)28(3,4)5/h7-18H,19H2,1-6H3,(H,30,32)
InChIKeyYFZQLYMQSMJXOZ-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
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

4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]benzamide
CID 6088841
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 3274106
N-[1-(furan-2-yl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4566599
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126032247
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126031320
N-[(4-acetamidophenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4000215
4-[methyl-(4-methylphenyl)sulfonylamino]-N-(propan-2-ylideneamino)benzamide
CID 126143327
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
CID 3947692
N-methyl-4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzamide
CID 26542056
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 2391197
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 135548619

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (CID 5039387) is N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is CC(=NNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is YFZQLYMQSMJXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-20-7-17-26(18-8-20)35(33,34)31(6)19-22-9-11-24(12-10-22)27(32)30-29-21(2)23-13-15-25(16-14-23)28(3,4)5/h7-18H,19H2,1-6H3,(H,30,32).
What are the key properties of N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 491.66 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 5039387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).