2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide

C14H21BrN2O3S — CID 43346422

IUPAC2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide
SMILESCc1ccc(NC(=O)C(Br)C(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C14H21BrN2O3S/c1-9(2)13(15)14(18)16-11-7-6-10(3)12(8-11)21(19,20)17(4)5/h6-9,13H,1-5H3,(H,16,18)
InChIKeyCYBKEFCBXFOJEG-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.60
Rot. Bonds5

About 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide

2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide (PubChem CID 43346422) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide
PubChem CID43346422
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide
SMILESCc1ccc(NC(=O)C(Br)C(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C14H21BrN2O3S/c1-9(2)13(15)14(18)16-11-7-6-10(3)12(8-11)21(19,20)17(4)5/h6-9,13H,1-5H3,(H,16,18)
InChIKeyCYBKEFCBXFOJEG-UHFFFAOYSA-N
XLogP2.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.60
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-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-methylpropanamide
CID 62670776
2-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]butanamide
CID 61259264
(2S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-phenoxypropanamide
CID 7812070
2-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylpentanamide;hydrochloride
CID 119675207
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-phenoxypropanamide
CID 5138475
2-(4-chlorophenyl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-hydroxyacetamide
CID 154862984
N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24635519
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2,2,2-trifluoroacetamide
CID 62735221
4-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide;hydrochloride
CID 120558768
4-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide
CID 81084175
2-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-phenylpropanamide
CID 119263742
N-[3-(dimethylsulfamoyl)-4-methylphenyl]benzamide
CID 17397410

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide (CID 43346422) is 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide is Cc1ccc(NC(=O)C(Br)C(C)C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide?
The InChIKey is CYBKEFCBXFOJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-9(2)13(15)14(18)16-11-7-6-10(3)12(8-11)21(19,20)17(4)5/h6-9,13H,1-5H3,(H,16,18).
What are the key properties of 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide?
2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide has a molecular weight of 377.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide is sourced from PubChem (CID 43346422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).