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

C26H17ClFNO4S — CID 58565385

IUPAC3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H17ClFNO4S/c27-21-13-16(10-11-22(21)28)34(32,33)29-23-14-20(26(31)19-8-4-3-7-18(19)23)25-17-6-2-1-5-15(17)9-12-24(25)30/h1-14,29-31H
InChIKeyREYRVOZUFHKDKA-UHFFFAOYSA-N
MW493.94 g/mol
LogP6.66
Rot. Bonds4

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

3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 58565385) has the molecular formula C26H17ClFNO4S and a molecular weight of 493.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
PubChem CID58565385
Molecular FormulaC26H17ClFNO4S
Molecular Weight493.94 g/mol
Exact Mass493.06
IUPAC Name3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H17ClFNO4S/c27-21-13-16(10-11-22(21)28)34(32,33)29-23-14-20(26(31)19-8-4-3-7-18(19)23)25-17-6-2-1-5-15(17)9-12-24(25)30/h1-14,29-31H
InChIKeyREYRVOZUFHKDKA-UHFFFAOYSA-N
XLogP6.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 56.66
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 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide (CID 58565385) is 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is REYRVOZUFHKDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFNO4S/c27-21-13-16(10-11-22(21)28)34(32,33)29-23-14-20(26(31)19-8-4-3-7-18(19)23)25-17-6-2-1-5-15(17)9-12-24(25)30/h1-14,29-31H.
What are the key properties of 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 493.94 g/mol, XLogP of 6.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 58565385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).