4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide

C20H20BrNO4S — CID 71548856

IUPAC4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(CCCCO)c(O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO4S/c21-15-8-10-16(11-9-15)27(25,26)22-19-13-14(5-3-4-12-23)20(24)18-7-2-1-6-17(18)19/h1-2,6-11,13,22-24H,3-5,12H2
InChIKeyIVXYVHZTAHOSLF-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.42
Rot. Bonds7

About 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide

4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 71548856) has the molecular formula C20H20BrNO4S and a molecular weight of 450.35 g/mol. Its IUPAC name is 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID71548856
Molecular FormulaC20H20BrNO4S
Molecular Weight450.35 g/mol
Exact Mass449.03
IUPAC Name4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(CCCCO)c(O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO4S/c21-15-8-10-16(11-9-15)27(25,26)22-19-13-14(5-3-4-12-23)20(24)18-7-2-1-6-17(18)19/h1-2,6-11,13,22-24H,3-5,12H2
InChIKeyIVXYVHZTAHOSLF-UHFFFAOYSA-N
XLogP4.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide (CID 71548856) is 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide is O=S(=O)(Nc1cc(CCCCO)c(O)c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is IVXYVHZTAHOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4S/c21-15-8-10-16(11-9-15)27(25,26)22-19-13-14(5-3-4-12-23)20(24)18-7-2-1-6-17(18)19/h1-2,6-11,13,22-24H,3-5,12H2.
What are the key properties of 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide?
4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 450.35 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-hydroxy-3-(4-hydroxybutyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 71548856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).