4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide

C22H16FNO4S — CID 1073705

IUPAC4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccc(F)cc1
InChIInChI=1S/C22H16FNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H
InChIKeyOGUSBLVIUYZNIL-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.86
Rot. Bonds4

About 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide

4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (PubChem CID 1073705) has the molecular formula C22H16FNO4S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
PubChem CID1073705
Molecular FormulaC22H16FNO4S
Molecular Weight409.44 g/mol
Exact Mass409.08
IUPAC Name4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccc(F)cc1
InChIInChI=1S/C22H16FNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H
InChIKeyOGUSBLVIUYZNIL-UHFFFAOYSA-N
XLogP4.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (CID 1073705) is 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The InChIKey is OGUSBLVIUYZNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H.
What are the key properties of 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide has a molecular weight of 409.44 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 1073705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).