3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide

C17H28N2O4S — CID 113143349

IUPAC3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C17H28N2O4S/c1-17(2,3)14-6-8-15(9-7-14)19(24(5,21)22)12-10-16(20)18-11-13-23-4/h6-9H,10-13H2,1-5H3,(H,18,20)
InChIKeyAJPFQDQKDLUWOP-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.90
Rot. Bonds8

About 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide

3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide (PubChem CID 113143349) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
PubChem CID113143349
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C17H28N2O4S/c1-17(2,3)14-6-8-15(9-7-14)19(24(5,21)22)12-10-16(20)18-11-13-23-4/h6-9H,10-13H2,1-5H3,(H,18,20)
InChIKeyAJPFQDQKDLUWOP-UHFFFAOYSA-N
XLogP1.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.90
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-methoxyethyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145280
N-(2-methoxyethyl)-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141879
4-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxyethyl)butanamide
CID 21367556
methyl N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069636
N-(3-methoxypropyl)-3-(N-methylsulfonyl-4-propan-2-ylanilino)propanamide
CID 113143055
N-(2-methoxyethyl)-3-[4-(4-methylpiperidin-1-yl)-N-methylsulfonylanilino]propanamide
CID 113145839
3-(2,6-difluoro-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 113147109
3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide
CID 113145291
N-(3-methylbutyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145290
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)butanamide
CID 53288183
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-(2-methoxyethyl)acetamide
CID 30257475
N-butyl-3-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 113144672

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide (CID 113143349) is 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide?
The InChIKey is AJPFQDQKDLUWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-17(2,3)14-6-8-15(9-7-14)19(24(5,21)22)12-10-16(20)18-11-13-23-4/h6-9H,10-13H2,1-5H3,(H,18,20).
What are the key properties of 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide?
3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide has a molecular weight of 356.49 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 113143349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).