3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide

C13H18BrCl2NO2S — CID 106356564

IUPAC3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H18BrCl2NO2S/c1-13(2,3)12(6-7-15)17-20(18,19)9-4-5-11(16)10(14)8-9/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyBCGWCFXDERYBBQ-UHFFFAOYSA-N
MW403.17 g/mol
LogP4.42
Rot. Bonds5

About 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide

3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 106356564) has the molecular formula C13H18BrCl2NO2S and a molecular weight of 403.17 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID106356564
Molecular FormulaC13H18BrCl2NO2S
Molecular Weight403.17 g/mol
Exact Mass400.96
IUPAC Name3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H18BrCl2NO2S/c1-13(2,3)12(6-7-15)17-20(18,19)9-4-5-11(16)10(14)8-9/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyBCGWCFXDERYBBQ-UHFFFAOYSA-N
XLogP4.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.17
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-amino-3,3-dimethylbutan-2-yl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide
CID 170964283
N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-chloro-2-fluorobenzenesulfonamide
CID 174209080
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide
CID 106356559
3-bromo-4-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 113847828
3-bromo-4-chloro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 113847898
3-bromo-4-chloro-N-cyclopropylbenzenesulfonamide
CID 106545113
4-bromo-2-chloro-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide
CID 65030679
3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide
CID 65031243
3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide
CID 65033770
3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide
CID 79267042
3-bromo-N-(4-chlorobutan-2-yl)benzenesulfonamide
CID 83178891
3-bromo-4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]benzenesulfonamide
CID 105566071

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 106356564) is 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is BCGWCFXDERYBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl2NO2S/c1-13(2,3)12(6-7-15)17-20(18,19)9-4-5-11(16)10(14)8-9/h4-5,8,12,17H,6-7H2,1-3H3.
What are the key properties of 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 403.17 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106356564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).