4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide

C16H26FNO3S — CID 154194836

IUPAC4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide
SMILESCCCCC(CO)(CCCC)c1cc(F)ccc1S(N)(=O)=O
InChIInChI=1S/C16H26FNO3S/c1-3-5-9-16(12-19,10-6-4-2)14-11-13(17)7-8-15(14)22(18,20)21/h7-8,11,19H,3-6,9-10,12H2,1-2H3,(H2,18,20,21)
InChIKeyAEOZCMVPJUXMIC-UHFFFAOYSA-N
MW331.45 g/mol
LogP3.08
Rot. Bonds9

About 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide

4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide (PubChem CID 154194836) has the molecular formula C16H26FNO3S and a molecular weight of 331.45 g/mol. Its IUPAC name is 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide
PubChem CID154194836
Molecular FormulaC16H26FNO3S
Molecular Weight331.45 g/mol
Exact Mass331.16
IUPAC Name4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide
SMILESCCCCC(CO)(CCCC)c1cc(F)ccc1S(N)(=O)=O
InChIInChI=1S/C16H26FNO3S/c1-3-5-9-16(12-19,10-6-4-2)14-11-13(17)7-8-15(14)22(18,20)21/h7-8,11,19H,3-6,9-10,12H2,1-2H3,(H2,18,20,21)
InChIKeyAEOZCMVPJUXMIC-UHFFFAOYSA-N
XLogP3.08
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide (CID 154194836) is 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide is CCCCC(CO)(CCCC)c1cc(F)ccc1S(N)(=O)=O.
What is the InChIKey of 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide?
The InChIKey is AEOZCMVPJUXMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO3S/c1-3-5-9-16(12-19,10-6-4-2)14-11-13(17)7-8-15(14)22(18,20)21/h7-8,11,19H,3-6,9-10,12H2,1-2H3,(H2,18,20,21).
What are the key properties of 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide?
4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide has a molecular weight of 331.45 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide is sourced from PubChem (CID 154194836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).