3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide

C12H15Cl2NO3S — CID 71649230

IUPAC3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide
SMILESNS(=O)(=O)C1CCOCC1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO3S/c13-10-2-1-8(11(14)6-10)5-9-7-18-4-3-12(9)19(15,16)17/h1-2,6,9,12H,3-5,7H2,(H2,15,16,17)
InChIKeyHLKHGUDJWATURQ-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.23
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide

3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide (PubChem CID 71649230) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide
PubChem CID71649230
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC Name3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide
SMILESNS(=O)(=O)C1CCOCC1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO3S/c13-10-2-1-8(11(14)6-10)5-9-7-18-4-3-12(9)19(15,16)17/h1-2,6,9,12H,3-5,7H2,(H2,15,16,17)
InChIKeyHLKHGUDJWATURQ-UHFFFAOYSA-N
XLogP2.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide (CID 71649230) is 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide is NS(=O)(=O)C1CCOCC1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide?
The InChIKey is HLKHGUDJWATURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c13-10-2-1-8(11(14)6-10)5-9-7-18-4-3-12(9)19(15,16)17/h1-2,6,9,12H,3-5,7H2,(H2,15,16,17).
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide?
3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide has a molecular weight of 324.23 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide is sourced from PubChem (CID 71649230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).