N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide

C10H20BrNO3S — CID 106143542

IUPACN-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCC(C)(C)CCBr)S(C)(=O)=O
InChIInChI=1S/C10H20BrNO3S/c1-8(16(4,14)15)9(13)12-7-10(2,3)5-6-11/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyAPSKOADLPLHFII-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.35
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide

N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide (PubChem CID 106143542) has the molecular formula C10H20BrNO3S and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide
PubChem CID106143542
Molecular FormulaC10H20BrNO3S
Molecular Weight314.25 g/mol
Exact Mass313.03
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCC(C)(C)CCBr)S(C)(=O)=O
InChIInChI=1S/C10H20BrNO3S/c1-8(16(4,14)15)9(13)12-7-10(2,3)5-6-11/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyAPSKOADLPLHFII-UHFFFAOYSA-N
XLogP1.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide
CID 106169039
3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517700
N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582870
methyl 2-(2-methylsulfonylpropanoylamino)acetate
CID 115582753
ethyl 2-(2-methylsulfonylpropanoylamino)acetate
CID 115589392
N-(5-bromo-2,2-dimethylpentyl)-2-methylpentanamide
CID 106145156
N-(5-bromo-4-methylpentyl)-2-methylsulfonylpropanamide
CID 106157492
N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methylsulfonylpropanamide
CID 104520531
N-(4-bromo-2,2-dimethylbutyl)-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 114149392
N-(4-hydroxy-2,2-dimethylbutyl)-2-(methanesulfonamido)-4-methylpentanamide
CID 103824958
N-[[2-(bromomethyl)cyclopentyl]methyl]-2-methylsulfonylpropanamide
CID 104522440
4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
CID 112700739

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide (CID 106143542) is N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide is CC(C(=O)NCC(C)(C)CCBr)S(C)(=O)=O.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide?
The InChIKey is APSKOADLPLHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO3S/c1-8(16(4,14)15)9(13)12-7-10(2,3)5-6-11/h8H,5-7H2,1-4H3,(H,12,13).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide?
N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide has a molecular weight of 314.25 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 106143542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).