3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide

C13H20N2O3S — CID 64679667

IUPAC3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCC(C)(N)CC(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-13(2,14)8-12(16)15-9-10-4-6-11(7-5-10)19(3,17)18/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyZLOSXSJLFWUHNP-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.83
Rot. Bonds5

About 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide

3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide (PubChem CID 64679667) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide.

Molecular Properties

Compound Name3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
PubChem CID64679667
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCC(C)(N)CC(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-13(2,14)8-12(16)15-9-10-4-6-11(7-5-10)19(3,17)18/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyZLOSXSJLFWUHNP-UHFFFAOYSA-N
XLogP0.83
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 64686332
3-amino-3-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 64683356
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
3-amino-N-[(4-butan-2-ylphenyl)methyl]-3-methylbutanamide
CID 115154967
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
3-(4-ethylphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784514
2-(1-aminocyclopentyl)-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 64679463
3-amino-3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 64677992
5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617105
N-[(4-aminophenyl)methyl]-4-methylsulfonylbenzamide
CID 60892970
3-amino-N-[[4-(3-chlorophenyl)phenyl]methyl]-3-methylbutanamide
CID 71731035

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The IUPAC name of 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide (CID 64679667) is 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide.
What is the SMILES notation for 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The canonical SMILES for 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide is CC(C)(N)CC(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The InChIKey is ZLOSXSJLFWUHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2,14)8-12(16)15-9-10-4-6-11(7-5-10)19(3,17)18/h4-7H,8-9,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide has a molecular weight of 284.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide is sourced from PubChem (CID 64679667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).