2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide

C12H14Cl2FNO3S — CID 86819103

IUPAC2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)CCOCC1
InChIInChI=1S/C12H14Cl2FNO3S/c1-12(4-6-19-7-5-12)16-20(17,18)9-3-2-8(13)11(15)10(9)14/h2-3,16H,4-7H2,1H3
InChIKeyDAKGEBKFLDWMHL-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.98
Rot. Bonds3

About 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide

2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide (PubChem CID 86819103) has the molecular formula C12H14Cl2FNO3S and a molecular weight of 342.22 g/mol. Its IUPAC name is 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide
PubChem CID86819103
Molecular FormulaC12H14Cl2FNO3S
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)CCOCC1
InChIInChI=1S/C12H14Cl2FNO3S/c1-12(4-6-19-7-5-12)16-20(17,18)9-3-2-8(13)11(15)10(9)14/h2-3,16H,4-7H2,1H3
InChIKeyDAKGEBKFLDWMHL-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide (CID 86819103) is 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide is CC1(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)CCOCC1.
What is the InChIKey of 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide?
The InChIKey is DAKGEBKFLDWMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO3S/c1-12(4-6-19-7-5-12)16-20(17,18)9-3-2-8(13)11(15)10(9)14/h2-3,16H,4-7H2,1H3.
What are the key properties of 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide?
2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide has a molecular weight of 342.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 86819103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).