2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide

C12H18N2O3S — CID 43703439

IUPAC2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
SMILESCCC(N)C(=O)Nc1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C12H18N2O3S/c1-4-10(13)12(15)14-11-7-9(18(3,16)17)6-5-8(11)2/h5-7,10H,4,13H2,1-3H3,(H,14,15)
InChIKeyXZYZGDDHFITYDU-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.07
Rot. Bonds4

About 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide

2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide (PubChem CID 43703439) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
PubChem CID43703439
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
SMILESCCC(N)C(=O)Nc1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C12H18N2O3S/c1-4-10(13)12(15)14-11-7-9(18(3,16)17)6-5-8(11)2/h5-7,10H,4,13H2,1-3H3,(H,14,15)
InChIKeyXZYZGDDHFITYDU-UHFFFAOYSA-N
XLogP1.07
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 107568455
(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81434349
(2S)-2-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 79025267
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pentanamide
CID 107569318
(2R)-2-amino-N-[2-methyl-5-(methylsulfamoyl)phenyl]pentanamide
CID 103795500
(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 79025428
(2S)-2-amino-3-methyl-N-(2-methyl-5-sulfamoylphenyl)pentanamide
CID 61172312
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
CID 79024817
(2S)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)hexanamide
CID 103950240
(2S)-2-amino-4-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]pentanamide
CID 61155453

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide?
The IUPAC name of 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide (CID 43703439) is 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide.
What is the SMILES notation for 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide?
The canonical SMILES for 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide is CCC(N)C(=O)Nc1cc(S(C)(=O)=O)ccc1C.
What is the InChIKey of 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide?
The InChIKey is XZYZGDDHFITYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-10(13)12(15)14-11-7-9(18(3,16)17)6-5-8(11)2/h5-7,10H,4,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide?
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide has a molecular weight of 270.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide is sourced from PubChem (CID 43703439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).