N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide

C13H21BrN2O2S — CID 106072928

IUPACN-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C13H21BrN2O2S/c1-10-8-11(2)13(12(14)9-10)16-19(17,18)7-5-4-6-15-3/h8-9,15-16H,4-7H2,1-3H3
InChIKeyQIRWGOYTIBFQNC-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.81
Rot. Bonds7

About N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide

N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide (PubChem CID 106072928) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide
PubChem CID106072928
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC NameN-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C13H21BrN2O2S/c1-10-8-11(2)13(12(14)9-10)16-19(17,18)7-5-4-6-15-3/h8-9,15-16H,4-7H2,1-3H3
InChIKeyQIRWGOYTIBFQNC-UHFFFAOYSA-N
XLogP2.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106072927
4-chloro-N-(2,6-dibromo-4-methylphenyl)butane-1-sulfonamide
CID 116814857
N-(4-bromo-2,6-difluorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 106066644
N-(2,6-dibromo-4-methylphenyl)propane-1-sulfonamide
CID 60640320
4-(methylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069515
N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106058558
N-(2-bromo-6-chloro-4-fluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106087709
N-(2-fluoro-6-methylphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106083706
4-(ethylamino)-N-(2,4,6-tribromophenyl)butane-1-sulfonamide
CID 106002477
N-(2-bromo-4,6-dimethylphenyl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106072964
N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114141645
N-(2-bromo-6-fluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106089645

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide (CID 106072928) is N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1c(C)cc(C)cc1Br.
What is the InChIKey of N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide?
The InChIKey is QIRWGOYTIBFQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-10-8-11(2)13(12(14)9-10)16-19(17,18)7-5-4-6-15-3/h8-9,15-16H,4-7H2,1-3H3.
What are the key properties of N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide?
N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 106072928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).