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

C13H19NO3S — CID 47191115

IUPAC2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCCC(C)C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-4-10(2)13(15)14-9-11-5-7-12(8-6-11)18(3,16)17/h5-8,10H,4,9H2,1-3H3,(H,14,15)
InChIKeyRZQDQKZMGVFRGZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.75
Rot. Bonds5

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

2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide (PubChem CID 47191115) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
PubChem CID47191115
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCCC(C)C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-4-10(2)13(15)14-9-11-5-7-12(8-6-11)18(3,16)17/h5-8,10H,4,9H2,1-3H3,(H,14,15)
InChIKeyRZQDQKZMGVFRGZ-UHFFFAOYSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 80543738
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
3-(3,4-dimethoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 112522253
N-ethyl-2-[(4-methylsulfonylphenyl)methylamino]propanamide
CID 61068703
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide
CID 107769398
2-[(4-methylsulfonylphenyl)methylamino]-N-propylpropanamide
CID 61068547
2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]butanamide
CID 18148823
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea
CID 94151759
N-butan-2-yl-2-[(4-methylsulfonylphenyl)methylamino]propanamide
CID 61066956

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The IUPAC name of 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide (CID 47191115) is 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide.
What is the SMILES notation for 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The canonical SMILES for 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide is CCC(C)C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The InChIKey is RZQDQKZMGVFRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-10(2)13(15)14-9-11-5-7-12(8-6-11)18(3,16)17/h5-8,10H,4,9H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide?
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide has a molecular weight of 269.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide is sourced from PubChem (CID 47191115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).