2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide

C26H28ClN3O3S — CID 126005686

IUPAC2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClN3O3S/c1-26(2,3)22-11-9-20(10-12-22)17-28-29-25(31)19-30(18-21-7-5-4-6-8-21)34(32,33)24-15-13-23(27)14-16-24/h4-17H,18-19H2,1-3H3,(H,29,31)/b28-17+
InChIKeyJXGIINXNTJOLBQ-OGLMXYFKSA-N
MW498.05 g/mol
LogP4.98
Rot. Bonds8

About 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide

2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide (PubChem CID 126005686) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
PubChem CID126005686
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClN3O3S/c1-26(2,3)22-11-9-20(10-12-22)17-28-29-25(31)19-30(18-21-7-5-4-6-8-21)34(32,33)24-15-13-23(27)14-16-24/h4-17H,18-19H2,1-3H3,(H,29,31)/b28-17+
InChIKeyJXGIINXNTJOLBQ-OGLMXYFKSA-N
XLogP4.98
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.98
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

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126152756
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide
CID 126069331
methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 94847124
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6060424
4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126069699
4-[(Z)-[[2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6139507
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]acetamide
CID 94847357
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136742007
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 126149973
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6041566
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide (CID 126005686) is 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide is CC(C)(C)c1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide?
The InChIKey is JXGIINXNTJOLBQ-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-26(2,3)22-11-9-20(10-12-22)17-28-29-25(31)19-30(18-21-7-5-4-6-8-21)34(32,33)24-15-13-23(27)14-16-24/h4-17H,18-19H2,1-3H3,(H,29,31)/b28-17+.
What are the key properties of 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide?
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide has a molecular weight of 498.05 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126005686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).