2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide

C22H30N2O5S — CID 108572464

IUPAC2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(C)cc2C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O5S/c1-16-6-11-20(19(14-16)22(2,3)4)29-15-21(25)23-12-13-24-30(26,27)18-9-7-17(28-5)8-10-18/h6-11,14,24H,12-13,15H2,1-5H3,(H,23,25)
InChIKeyOAJJQCOCPUCIIF-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.77
Rot. Bonds9

About 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide

2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide (PubChem CID 108572464) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide
PubChem CID108572464
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(C)cc2C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O5S/c1-16-6-11-20(19(14-16)22(2,3)4)29-15-21(25)23-12-13-24-30(26,27)18-9-7-17(28-5)8-10-18/h6-11,14,24H,12-13,15H2,1-5H3,(H,23,25)
InChIKeyOAJJQCOCPUCIIF-UHFFFAOYSA-N
XLogP2.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 108572463
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2-phenoxyacetamide
CID 108541189
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 30763943
1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36962696
N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]-2-(4-methylphenoxy)acetamide
CID 108574488
2-(2-methoxy-4-prop-1-enylphenoxy)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 55546294
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541208
2-(2,4-dimethylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]acetamide
CID 38427451
N-[2-(benzenesulfonamido)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 86922039
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 108541196
2-(2-tert-butyl-4-methylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 19217723

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide (CID 108572464) is 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide is COc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(C)cc2C(C)(C)C)cc1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide?
The InChIKey is OAJJQCOCPUCIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-16-6-11-20(19(14-16)22(2,3)4)29-15-21(25)23-12-13-24-30(26,27)18-9-7-17(28-5)8-10-18/h6-11,14,24H,12-13,15H2,1-5H3,(H,23,25).
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide?
2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 434.56 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 108572464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).