2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide

C13H18Cl3NO2S — CID 106356551

IUPAC2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCCl)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl3NO2S/c1-13(2,3)12(6-7-14)17-20(18,19)11-8-9(15)4-5-10(11)16/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyKVEDWCZUWPJWNA-UHFFFAOYSA-N
MW358.72 g/mol
LogP4.32
Rot. Bonds5

About 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide

2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 106356551) has the molecular formula C13H18Cl3NO2S and a molecular weight of 358.72 g/mol. Its IUPAC name is 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID106356551
Molecular FormulaC13H18Cl3NO2S
Molecular Weight358.72 g/mol
Exact Mass357.01
IUPAC Name2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCCl)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl3NO2S/c1-13(2,3)12(6-7-14)17-20(18,19)11-8-9(15)4-5-10(11)16/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyKVEDWCZUWPJWNA-UHFFFAOYSA-N
XLogP4.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.72
LogP ≤ 54.32
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

2-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348107
2,5-dichloro-N-pentan-2-ylbenzenesulfonamide
CID 2886118
2,5-dichloro-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 788817
2,5-dichloro-N-(2,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 121010955
N-but-3-yn-2-yl-2,5-dichlorobenzenesulfonamide
CID 114419120
5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833845
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 114178076
2,5-dichloro-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide
CID 670298
2,5-dichloro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22201161
2-[(2,5-dichlorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244796
(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid
CID 166259120
2,4,5-trichloro-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
CID 10406247

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 106356551) is 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCCl)NS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is KVEDWCZUWPJWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO2S/c1-13(2,3)12(6-7-14)17-20(18,19)11-8-9(15)4-5-10(11)16/h4-5,8,12,17H,6-7H2,1-3H3.
What are the key properties of 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide?
2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 358.72 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106356551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).