2-bromo-N-(2-ethylsulfonylphenyl)butanamide

C12H16BrNO3S — CID 62856138

IUPAC2-bromo-N-(2-ethylsulfonylphenyl)butanamide
SMILESCCC(Br)C(=O)Nc1ccccc1S(=O)(=O)CC
InChIInChI=1S/C12H16BrNO3S/c1-3-9(13)12(15)14-10-7-5-6-8-11(10)18(16,17)4-2/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKeyKKWBKGGJSKZGMM-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.59
Rot. Bonds5

About 2-bromo-N-(2-ethylsulfonylphenyl)butanamide

2-bromo-N-(2-ethylsulfonylphenyl)butanamide (PubChem CID 62856138) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-bromo-N-(2-ethylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(2-ethylsulfonylphenyl)butanamide
PubChem CID62856138
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name2-bromo-N-(2-ethylsulfonylphenyl)butanamide
SMILESCCC(Br)C(=O)Nc1ccccc1S(=O)(=O)CC
InChIInChI=1S/C12H16BrNO3S/c1-3-9(13)12(15)14-10-7-5-6-8-11(10)18(16,17)4-2/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKeyKKWBKGGJSKZGMM-UHFFFAOYSA-N
XLogP2.59
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.59
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

3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
2-amino-N-(2-ethylsulfonylphenyl)-3,3-dimethylbutanamide
CID 76892969
2-(2-bromobutanoylamino)benzamide
CID 23323526
2-bromo-N-(2-tert-butylphenyl)butanamide
CID 62855574
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
N-[2-(2-amino-2-oxoethyl)phenyl]-2-bromobutanamide
CID 62856321
(2S)-2-bromo-N-(2-methoxyphenyl)butanamide
CID 40932699
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
2-(2-ethylsulfonylanilino)-N-methylpropanamide
CID 54950934
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
2-bromo-N-[2-(2-methylpropoxy)phenyl]butanamide
CID 55125784
2-(2-bromo-4-methylphenoxy)-N-(2-ethylsulfonylphenyl)propanamide
CID 55778334

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethylsulfonylphenyl)butanamide?
The IUPAC name of 2-bromo-N-(2-ethylsulfonylphenyl)butanamide (CID 62856138) is 2-bromo-N-(2-ethylsulfonylphenyl)butanamide.
What is the SMILES notation for 2-bromo-N-(2-ethylsulfonylphenyl)butanamide?
The canonical SMILES for 2-bromo-N-(2-ethylsulfonylphenyl)butanamide is CCC(Br)C(=O)Nc1ccccc1S(=O)(=O)CC.
What is the InChIKey of 2-bromo-N-(2-ethylsulfonylphenyl)butanamide?
The InChIKey is KKWBKGGJSKZGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-3-9(13)12(15)14-10-7-5-6-8-11(10)18(16,17)4-2/h5-9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-N-(2-ethylsulfonylphenyl)butanamide?
2-bromo-N-(2-ethylsulfonylphenyl)butanamide has a molecular weight of 334.24 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethylsulfonylphenyl)butanamide is sourced from PubChem (CID 62856138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).