3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide

C12H15ClFNO4S — CID 106298666

IUPAC3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCOCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO4S/c13-10-7-9(1-2-11(10)14)20(17,18)15-12(8-16)3-5-19-6-4-12/h1-2,7,15-16H,3-6,8H2
InChIKeyPPVVHERWSFKPLV-UHFFFAOYSA-N
MW323.77 g/mol
LogP1.30
Rot. Bonds4

About 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide

3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide (PubChem CID 106298666) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
PubChem CID106298666
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCOCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO4S/c13-10-7-9(1-2-11(10)14)20(17,18)15-12(8-16)3-5-19-6-4-12/h1-2,7,15-16H,3-6,8H2
InChIKeyPPVVHERWSFKPLV-UHFFFAOYSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide (CID 106298666) is 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide is O=S(=O)(NC1(CO)CCOCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The InChIKey is PPVVHERWSFKPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c13-10-7-9(1-2-11(10)14)20(17,18)15-12(8-16)3-5-19-6-4-12/h1-2,7,15-16H,3-6,8H2.
What are the key properties of 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide has a molecular weight of 323.77 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide is sourced from PubChem (CID 106298666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).