N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide

C23H33NO4S — CID 100561505

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(C)C
InChIInChI=1S/C23H33NO4S/c1-16(2)20-15-22(17(3)14-21(20)27-7)29(25,26)24-12-13-28-19-10-8-18(9-11-19)23(4,5)6/h8-11,14-16,24H,12-13H2,1-7H3
InChIKeyDAZBGMBSFYKTAK-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.78
Rot. Bonds8

About N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide

N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide (PubChem CID 100561505) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
PubChem CID100561505
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(C)C
InChIInChI=1S/C23H33NO4S/c1-16(2)20-15-22(17(3)14-21(20)27-7)29(25,26)24-12-13-28-19-10-8-18(9-11-19)23(4,5)6/h8-11,14-16,24H,12-13H2,1-7H3
InChIKeyDAZBGMBSFYKTAK-UHFFFAOYSA-N
XLogP4.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100563271
4-methoxy-2-methyl-5-propan-2-yl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 99839747
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methyl-5-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120717841
4-methoxy-2-methyl-N-[3-(4-methylphenyl)propyl]-5-propan-2-ylbenzenesulfonamide
CID 100557539
4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 99839771
2-methoxy-5-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]benzenesulfonamide
CID 113100388
N-(2-amino-2-ethylbutyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120711916
N-[1-(3,4-dimethylphenyl)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 133162278
N-[(2R)-2-(ethylamino)propyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713955
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 30365956
N-[2-(4-tert-butylphenoxy)ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 55873493
(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate
CID 146147452

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide (CID 100561505) is N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(C)C.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide?
The InChIKey is DAZBGMBSFYKTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4S/c1-16(2)20-15-22(17(3)14-21(20)27-7)29(25,26)24-12-13-28-19-10-8-18(9-11-19)23(4,5)6/h8-11,14-16,24H,12-13H2,1-7H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide?
N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide has a molecular weight of 419.59 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 100561505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).