2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid

C16H23NO5S — CID 41391421

IUPAC2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cc(S(C)(=O)=O)ccc1C)C(=O)O
InChIInChI=1S/C16H23NO5S/c1-5-16(6-2,15(19)20)10-14(18)17-13-9-12(23(4,21)22)8-7-11(13)3/h7-9H,5-6,10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyDITNADAFLWXFQU-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.62
Rot. Bonds7

About 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid

2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid (PubChem CID 41391421) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid
PubChem CID41391421
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cc(S(C)(=O)=O)ccc1C)C(=O)O
InChIInChI=1S/C16H23NO5S/c1-5-16(6-2,15(19)20)10-14(18)17-13-9-12(23(4,21)22)8-7-11(13)3/h7-9H,5-6,10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyDITNADAFLWXFQU-UHFFFAOYSA-N
XLogP2.62
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-5-methylsulfonylphenyl)-3,3-diphenylpropanamide
CID 27990757
4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 60843473
5-chloro-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 43346625
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439
3,3,3-trifluoro-N-(2-methyl-5-sulfamoylphenyl)propanamide
CID 61130873
2,2-diethyl-4-[(2-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
CID 79041968
2-methyl-2-[(2-methyl-5-methylsulfonylanilino)methyl]butan-1-ol
CID 81412818
N-(2-methyl-5-methylsulfonylphenyl)-2-(4-methylphenoxy)acetamide
CID 34193972
2-amino-2-methyl-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 60846841
N-(2-methyl-5-methylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 34194248
2-(2,5-dimethylphenoxy)-N-(2-methyl-5-methylsulfonylphenyl)acetamide
CID 18196078
2-(1-aminocyclobutyl)-N-(2-methyl-5-methylsulfonylphenyl)acetamide
CID 79851670

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid (CID 41391421) is 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cc(S(C)(=O)=O)ccc1C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid?
The InChIKey is DITNADAFLWXFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-5-16(6-2,15(19)20)10-14(18)17-13-9-12(23(4,21)22)8-7-11(13)3/h7-9H,5-6,10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid?
2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid has a molecular weight of 341.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 41391421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).