2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide

C12H14Cl2FNO3S — CID 106301399

IUPAC2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-7-9(15)1-2-10(11)14/h1-2,7,16H,3-6,8H2
InChIKeyLPNJSHCEKZWLDR-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.55
Rot. Bonds4

About 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide

2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide (PubChem CID 106301399) has the molecular formula C12H14Cl2FNO3S and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide
PubChem CID106301399
Molecular FormulaC12H14Cl2FNO3S
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-7-9(15)1-2-10(11)14/h1-2,7,16H,3-6,8H2
InChIKeyLPNJSHCEKZWLDR-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide (CID 106301399) is 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide is O=S(=O)(NC1(CCl)CCOCC1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide?
The InChIKey is LPNJSHCEKZWLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-7-9(15)1-2-10(11)14/h1-2,7,16H,3-6,8H2.
What are the key properties of 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide?
2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide has a molecular weight of 342.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(chloromethyl)oxan-4-yl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 106301399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).