2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide

C12H18N2O4S — CID 24711240

IUPAC2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide
SMILESCOc1cccc(NC(=O)C(N)CCS(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O4S/c1-18-10-5-3-4-9(8-10)14-12(15)11(13)6-7-19(2,16)17/h3-5,8,11H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyAHSWUTMLCSSMLW-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.40
Rot. Bonds6

About 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide

2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide (PubChem CID 24711240) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide
PubChem CID24711240
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide
SMILESCOc1cccc(NC(=O)C(N)CCS(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O4S/c1-18-10-5-3-4-9(8-10)14-12(15)11(13)6-7-19(2,16)17/h3-5,8,11H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyAHSWUTMLCSSMLW-UHFFFAOYSA-N
XLogP0.40
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
2-amino-N-(3-benzyl-4-methoxyphenyl)-4-methylsulfonylbutanamide
CID 119956209
2-bromo-N-(3-methoxyphenyl)butanamide
CID 50742538
2-amino-4-methylsulfonyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 43123167
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
2,2-dichloro-N-(3-methoxyphenyl)acetamide
CID 5097021
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
2-(2-aminoethyl)-N-(3-methoxyphenyl)-3-methylbutanamide
CID 112516205
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521
2-amino-3-methyl-N-[3-(2-methylsulfonylethoxy)phenyl]pentanamide
CID 119763991

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide (CID 24711240) is 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide is COc1cccc(NC(=O)C(N)CCS(C)(=O)=O)c1.
What is the InChIKey of 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide?
The InChIKey is AHSWUTMLCSSMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-10-5-3-4-9(8-10)14-12(15)11(13)6-7-19(2,16)17/h3-5,8,11H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide?
2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide has a molecular weight of 286.35 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 24711240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).