2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide

C12H17BrN2O3S — CID 43712537

IUPAC2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
SMILESCc1ccc(Br)cc1NC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C12H17BrN2O3S/c1-8-3-4-9(13)7-11(8)15-12(16)10(14)5-6-19(2,17)18/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyIOCCYNIECKMCMT-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.46
Rot. Bonds5

About 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide

2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide (PubChem CID 43712537) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
PubChem CID43712537
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
SMILESCc1ccc(Br)cc1NC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C12H17BrN2O3S/c1-8-3-4-9(13)7-11(8)15-12(16)10(14)5-6-19(2,17)18/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyIOCCYNIECKMCMT-UHFFFAOYSA-N
XLogP1.46
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(5-bromo-2-methylphenyl)hexanamide
CID 60854245
2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
2-amino-N-(5-bromo-2-methylphenyl)propanamide;hydrochloride
CID 119279910
2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 103586036
2-amino-N-(5-bromo-2-methylphenyl)-3-methylbutanamide
CID 43712521
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
(2R)-2-amino-N-(4-bromo-2-methylphenyl)pentanamide
CID 103793966
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
(2S)-2-amino-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 107568455
3-amino-N-(5-bromo-2-methylphenyl)-2-hydroxypropanamide
CID 115180320
2-amino-N-(5-bromo-2-methylphenyl)-3,3-dimethylbutanamide
CID 76887238
(2R)-2-amino-N-(5-bromo-2-methylphenyl)-3,3-dimethylbutanamide
CID 113353346

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide (CID 43712537) is 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide is Cc1ccc(Br)cc1NC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide?
The InChIKey is IOCCYNIECKMCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-8-3-4-9(13)7-11(8)15-12(16)10(14)5-6-19(2,17)18/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide?
2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide has a molecular weight of 349.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 43712537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).