2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide

C11H15FN2O5S2 — CID 61222421

IUPAC2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOCC2)c(F)c1
InChIInChI=1S/C11H15FN2O5S2/c12-10-7-9(20(13,15)16)1-2-11(10)21(17,18)14-8-3-5-19-6-4-8/h1-2,7-8,14H,3-6H2,(H2,13,15,16)
InChIKeyVQLGYLXTGDMQKY-UHFFFAOYSA-N
MW338.38 g/mol
LogP-0.07
Rot. Bonds4

About 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide

2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide (PubChem CID 61222421) has the molecular formula C11H15FN2O5S2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide
PubChem CID61222421
Molecular FormulaC11H15FN2O5S2
Molecular Weight338.38 g/mol
Exact Mass338.04
IUPAC Name2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOCC2)c(F)c1
InChIInChI=1S/C11H15FN2O5S2/c12-10-7-9(20(13,15)16)1-2-11(10)21(17,18)14-8-3-5-19-6-4-8/h1-2,7-8,14H,3-6H2,(H2,13,15,16)
InChIKeyVQLGYLXTGDMQKY-UHFFFAOYSA-N
XLogP-0.07
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide?
The IUPAC name of 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide (CID 61222421) is 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOCC2)c(F)c1.
What is the InChIKey of 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide?
The InChIKey is VQLGYLXTGDMQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O5S2/c12-10-7-9(20(13,15)16)1-2-11(10)21(17,18)14-8-3-5-19-6-4-8/h1-2,7-8,14H,3-6H2,(H2,13,15,16).
What are the key properties of 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide?
2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide has a molecular weight of 338.38 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 61222421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).