N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

C28H39N3O3S — CID 4575278

IUPACN-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)NN=Cc2ccc(C(C)(C)C)cc2)C2CCCCC2)c(C)c1
InChIInChI=1S/C28H39N3O3S/c1-20-16-21(2)27(22(3)17-20)35(33,34)31(25-10-8-7-9-11-25)19-26(32)30-29-18-23-12-14-24(15-13-23)28(4,5)6/h12-18,25H,7-11,19H2,1-6H3,(H,30,32)
InChIKeyRFDMYNHFPCHAEK-UHFFFAOYSA-N
MW497.71 g/mol
LogP5.38
Rot. Bonds7

About N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (PubChem CID 4575278) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
PubChem CID4575278
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC NameN-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)NN=Cc2ccc(C(C)(C)C)cc2)C2CCCCC2)c(C)c1
InChIInChI=1S/C28H39N3O3S/c1-20-16-21(2)27(22(3)17-20)35(33,34)31(25-10-8-7-9-11-25)19-26(32)30-29-18-23-12-14-24(15-13-23)28(4,5)6/h12-18,25H,7-11,19H2,1-6H3,(H,30,32)
InChIKeyRFDMYNHFPCHAEK-UHFFFAOYSA-N
XLogP5.38
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.38
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-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 124550969
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 5182080
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 4264576
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2,5-dimethylphenyl)acetamide
CID 126371932
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6378342
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-propylacetamide
CID 21373176
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135580382
N-[(4-methylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4211690
methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 3956165
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)acetamide
CID 21373188
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)acetamide
CID 126371813
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 100795192

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (CID 4575278) is N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)NN=Cc2ccc(C(C)(C)C)cc2)C2CCCCC2)c(C)c1.
What is the InChIKey of N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?
The InChIKey is RFDMYNHFPCHAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-20-16-21(2)27(22(3)17-20)35(33,34)31(25-10-8-7-9-11-25)19-26(32)30-29-18-23-12-14-24(15-13-23)28(4,5)6/h12-18,25H,7-11,19H2,1-6H3,(H,30,32).
What are the key properties of N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?
N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide has a molecular weight of 497.71 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 4575278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).