N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide

C17H27NO4S — CID 56789229

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)C(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H27NO4S/c1-16(2,3)13-7-9-14(10-8-13)22-12-11-18-15(19)17(4,5)23(6,20)21/h7-10H,11-12H2,1-6H3,(H,18,19)
InChIKeyGPQNCBZAYOGSGH-UHFFFAOYSA-N
MW341.47 g/mol
LogP2.30
Rot. Bonds6

About N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 56789229) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID56789229
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)C(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H27NO4S/c1-16(2,3)13-7-9-14(10-8-13)22-12-11-18-15(19)17(4,5)23(6,20)21/h7-10H,11-12H2,1-6H3,(H,18,19)
InChIKeyGPQNCBZAYOGSGH-UHFFFAOYSA-N
XLogP2.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.30
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-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
CID 31308822
N-[2-(4-tert-butylphenoxy)ethyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133252135
N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 94421928
1-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94848392
N-[2-(4-tert-butylphenoxy)ethyl]cyclopentanecarboxamide
CID 94868061
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133185593
(2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100561256
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide (CID 56789229) is N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide is CC(C)(C)c1ccc(OCCNC(=O)C(C)(C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is GPQNCBZAYOGSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-16(2,3)13-7-9-14(10-8-13)22-12-11-18-15(19)17(4,5)23(6,20)21/h7-10H,11-12H2,1-6H3,(H,18,19).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 341.47 g/mol, XLogP of 2.30, 6 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]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 56789229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).