4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide

C23H15BrF3NO3S2 — CID 58565705

IUPAC4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C23H15BrF3NO3S2/c24-19-11-10-15(12-18(19)23(25,26)27)33(30,31)28-20-13-21(32-14-6-2-1-3-7-14)22(29)17-9-5-4-8-16(17)20/h1-13,28-29H
InChIKeyPJPLEEOFAXKWFJ-UHFFFAOYSA-N
MW554.41 g/mol
LogP7.28
Rot. Bonds5

About 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide

4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58565705) has the molecular formula C23H15BrF3NO3S2 and a molecular weight of 554.41 g/mol. Its IUPAC name is 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58565705
Molecular FormulaC23H15BrF3NO3S2
Molecular Weight554.41 g/mol
Exact Mass552.96
IUPAC Name4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C23H15BrF3NO3S2/c24-19-11-10-15(12-18(19)23(25,26)27)33(30,31)28-20-13-21(32-14-6-2-1-3-7-14)22(29)17-9-5-4-8-16(17)20/h1-13,28-29H
InChIKeyPJPLEEOFAXKWFJ-UHFFFAOYSA-N
XLogP7.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.41
LogP ≤ 57.28
H-Bond Donors ≤ 52
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-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 58565705) is 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PJPLEEOFAXKWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3NO3S2/c24-19-11-10-15(12-18(19)23(25,26)27)33(30,31)28-20-13-21(32-14-6-2-1-3-7-14)22(29)17-9-5-4-8-16(17)20/h1-13,28-29H.
What are the key properties of 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 554.41 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58565705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).