N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide

C11H14BrCl2NO3S — CID 114151678

IUPACN-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14BrCl2NO3S/c1-18-7-8(4-5-12)15-19(16,17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyPCDFLXSUEYSVPJ-UHFFFAOYSA-N
MW391.11 g/mol
LogP3.07
Rot. Bonds7

About N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide

N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide (PubChem CID 114151678) has the molecular formula C11H14BrCl2NO3S and a molecular weight of 391.11 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide
PubChem CID114151678
Molecular FormulaC11H14BrCl2NO3S
Molecular Weight391.11 g/mol
Exact Mass388.93
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14BrCl2NO3S/c1-18-7-8(4-5-12)15-19(16,17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyPCDFLXSUEYSVPJ-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 53.07
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-methoxypropan-2-yl)-3,4-dichlorobenzenesulfonamide
CID 106185125
N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 106158483
3-chloro-4-fluoro-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 3821518
4-chloro-N-(4-chloro-1-methoxybutan-2-yl)benzenesulfonamide
CID 114151632
2-chloro-5-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]benzoic acid
CID 106185797
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzenesulfonamide
CID 114151665
5-chloro-6-hydrazinyl-N-(1-methoxypentan-2-yl)pyridine-3-sulfonamide
CID 64608202
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109
N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide
CID 106158527
3-chloro-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 5184702
N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 106158450

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide (CID 114151678) is N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide is COCC(CCBr)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide?
The InChIKey is PCDFLXSUEYSVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl2NO3S/c1-18-7-8(4-5-12)15-19(16,17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide?
N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide has a molecular weight of 391.11 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 114151678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).