2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide

C9H19BrN2O3S — CID 106335483

IUPAC2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCCS(=O)(=O)N(C)C
InChIInChI=1S/C9H19BrN2O3S/c1-7(2)8(10)9(13)11-5-6-16(14,15)12(3)4/h7-8H,5-6H2,1-4H3,(H,11,13)
InChIKeyLGYAYDNMHOZJFU-UHFFFAOYSA-N
MW315.23 g/mol
LogP0.41
Rot. Bonds6

About 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide

2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide (PubChem CID 106335483) has the molecular formula C9H19BrN2O3S and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide
PubChem CID106335483
Molecular FormulaC9H19BrN2O3S
Molecular Weight315.23 g/mol
Exact Mass314.03
IUPAC Name2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCCS(=O)(=O)N(C)C
InChIInChI=1S/C9H19BrN2O3S/c1-7(2)8(10)9(13)11-5-6-16(14,15)12(3)4/h7-8H,5-6H2,1-4H3,(H,11,13)
InChIKeyLGYAYDNMHOZJFU-UHFFFAOYSA-N
XLogP0.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 50.41
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-N-[2-(dimethylsulfamoyl)ethyl]propanamide
CID 106337421
3-amino-N-[2-(dimethylsulfamoyl)ethyl]-2-methylbutanamide
CID 106337551
(2S)-2-amino-N-[2-(dimethylsulfamoyl)ethyl]-3,3-dimethylbutanamide
CID 114175289
2-bromo-N-[2-(dimethylsulfamoyl)ethyl]acetamide
CID 106335493
2-[[2-(dimethylsulfamoyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 106341239
2-amino-N-[2-(dimethylsulfamoyl)ethyl]-4-methoxybutanamide
CID 106337528
1-[2-(dimethylsulfamoyl)ethyl]-3-propylurea
CID 106335770
2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide
CID 106338828
3-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 114175825
4-[2-(dimethylsulfamoyl)ethylamino]-4-oxobutanoic acid
CID 106334792
2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79563378
4-(2-aminoethyl)-N-[2-(dimethylsulfamoyl)ethyl]heptanamide
CID 106337200

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide (CID 106335483) is 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide is CC(C)C(Br)C(=O)NCCS(=O)(=O)N(C)C.
What is the InChIKey of 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide?
The InChIKey is LGYAYDNMHOZJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrN2O3S/c1-7(2)8(10)9(13)11-5-6-16(14,15)12(3)4/h7-8H,5-6H2,1-4H3,(H,11,13).
What are the key properties of 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide?
2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide has a molecular weight of 315.23 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 106335483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).