3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide

C13H15Cl2NO3S — CID 114190036

IUPAC3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide
SMILESCC(C)(C)C#CCOc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-13(2,3)5-4-6-19-12-10(14)7-9(8-11(12)15)20(16,17)18/h7-8H,6H2,1-3H3,(H2,16,17,18)
InChIKeyOZVGDLKEHSBZCI-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.07
Rot. Bonds3

About 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide

3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide (PubChem CID 114190036) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide
PubChem CID114190036
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide
SMILESCC(C)(C)C#CCOc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-13(2,3)5-4-6-19-12-10(14)7-9(8-11(12)15)20(16,17)18/h7-8H,6H2,1-3H3,(H2,16,17,18)
InChIKeyOZVGDLKEHSBZCI-UHFFFAOYSA-N
XLogP3.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-(2-ethoxyethoxy)benzenesulfonamide
CID 60801262
3,5-dichloro-4-[(Z)-2,3-dichloroprop-2-enoxy]benzenesulfonamide
CID 82915373
3,5-dichloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonamide
CID 62127983
3,5-dichloro-4-[2-(2-methylimidazol-1-yl)ethoxy]benzenesulfonamide
CID 82917892
2-chloro-5-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189749
3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189744
3,5-dichloro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 82918055
(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189793
N-cyclopropyl-2-(2,6-dichloro-4-sulfamoylphenoxy)acetamide
CID 82914772
3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481232
5-bromo-3-chloro-2-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481199
4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride
CID 114189808

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide (CID 114190036) is 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide is CC(C)(C)C#CCOc1c(Cl)cc(S(N)(=O)=O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide?
The InChIKey is OZVGDLKEHSBZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-13(2,3)5-4-6-19-12-10(14)7-9(8-11(12)15)20(16,17)18/h7-8H,6H2,1-3H3,(H2,16,17,18).
What are the key properties of 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide?
3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide has a molecular weight of 336.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4,4-dimethylpent-2-ynoxy)benzenesulfonamide is sourced from PubChem (CID 114190036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).