N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide

C22H29N3O6S — CID 55528317

IUPACN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H29N3O6S/c1-14-10-16(22(3,4)5)11-15(2)18(14)8-9-24-21(26)13-31-20-7-6-17(32(23,29)30)12-19(20)25(27)28/h6-7,10-12H,8-9,13H2,1-5H3,(H,24,26)(H2,23,29,30)
InChIKeyPWHVQNGGMOCIJG-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.89
Rot. Bonds8

About N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide

N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide (PubChem CID 55528317) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
PubChem CID55528317
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC NameN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H29N3O6S/c1-14-10-16(22(3,4)5)11-15(2)18(14)8-9-24-21(26)13-31-20-7-6-17(32(23,29)30)12-19(20)25(27)28/h6-7,10-12H,8-9,13H2,1-5H3,(H,24,26)(H2,23,29,30)
InChIKeyPWHVQNGGMOCIJG-UHFFFAOYSA-N
XLogP2.89
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 9162988
N-(2-methyl-6-propan-2-ylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55527923
N-(4-fluorophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55529140
2-(2-acetamidophenoxy)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]acetamide
CID 9017993
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55868096
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528814
N-(3-methylbutyl)-2-(2-methyl-4-sulfamoylphenoxy)acetamide
CID 82910962
N-(3-iodophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528382
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
2-(2-methyl-4-sulfamoylphenoxy)-N-prop-2-ynylacetamide
CID 82921954

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide?
The IUPAC name of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide (CID 55528317) is N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide.
What is the SMILES notation for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide?
The canonical SMILES for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide is Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide?
The InChIKey is PWHVQNGGMOCIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-14-10-16(22(3,4)5)11-15(2)18(14)8-9-24-21(26)13-31-20-7-6-17(32(23,29)30)12-19(20)25(27)28/h6-7,10-12H,8-9,13H2,1-5H3,(H,24,26)(H2,23,29,30).
What are the key properties of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide?
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide has a molecular weight of 463.56 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide is sourced from PubChem (CID 55528317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).