2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide

C10H20BrNO3S — CID 79563378

IUPAC2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
SMILESCC(C)C(Br)C(=O)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H20BrNO3S/c1-7(2)8(11)9(13)12-6-10(3,4)16(5,14)15/h7-8H,6H2,1-5H3,(H,12,13)
InChIKeyYWZQETMZRSIBPS-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.35
Rot. Bonds5

About 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide

2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide (PubChem CID 79563378) has the molecular formula C10H20BrNO3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
PubChem CID79563378
Molecular FormulaC10H20BrNO3S
Molecular Weight314.25 g/mol
Exact Mass313.03
IUPAC Name2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
SMILESCC(C)C(Br)C(=O)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H20BrNO3S/c1-7(2)8(11)9(13)12-6-10(3,4)16(5,14)15/h7-8H,6H2,1-5H3,(H,12,13)
InChIKeyYWZQETMZRSIBPS-UHFFFAOYSA-N
XLogP1.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79551034
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)-2-sulfanylbutanamide
CID 107032215
2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79550769
3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid
CID 79550317
(2S)-2-amino-N-(2-methyl-2-methylsulfonylpropyl)-4-methylsulfanylbutanamide
CID 79549856
N-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]propanamide
CID 79551761
2-bromo-N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide
CID 2778097
2-amino-5-methoxy-N-(2-methyl-2-methylsulfonylpropyl)pentanamide
CID 81102476
2-bromo-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102904758
2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 79555921
2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide
CID 106335483
2-bromo-N-(cyanomethyl)-3-methylbutanamide
CID 61207319

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide (CID 79563378) is 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide is CC(C)C(Br)C(=O)NCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide?
The InChIKey is YWZQETMZRSIBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO3S/c1-7(2)8(11)9(13)12-6-10(3,4)16(5,14)15/h7-8H,6H2,1-5H3,(H,12,13).
What are the key properties of 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide?
2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide has a molecular weight of 314.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide is sourced from PubChem (CID 79563378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).