4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide

C13H20N2O3S — CID 80543738

IUPAC4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCC(CCN)C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-10(7-8-14)13(16)15-9-11-3-5-12(6-4-11)19(2,17)18/h3-6,10H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyQWNDAQNWAGMJAK-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.69
Rot. Bonds6

About 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide

4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide (PubChem CID 80543738) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
PubChem CID80543738
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCC(CCN)C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-10(7-8-14)13(16)15-9-11-3-5-12(6-4-11)19(2,17)18/h3-6,10H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyQWNDAQNWAGMJAK-UHFFFAOYSA-N
XLogP0.69
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
4-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylbutanamide
CID 80542537
1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea
CID 94151759
3-(3,4-dimethoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 112522253
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide
CID 107769398
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146
5-amino-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpentanamide
CID 104684743
N-[(4-aminophenyl)methyl]-2-methylpentanamide
CID 60891259

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The IUPAC name of 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide (CID 80543738) is 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide.
What is the SMILES notation for 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The canonical SMILES for 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide is CC(CCN)C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The InChIKey is QWNDAQNWAGMJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10(7-8-14)13(16)15-9-11-3-5-12(6-4-11)19(2,17)18/h3-6,10H,7-9,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide has a molecular weight of 284.38 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide is sourced from PubChem (CID 80543738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).