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

C26H18BrNO4S — CID 58565494

IUPAC2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccccc1Br
InChIInChI=1S/C26H18BrNO4S/c27-21-11-5-6-12-24(21)33(31,32)28-22-15-20(26(30)19-10-4-3-9-18(19)22)25-17-8-2-1-7-16(17)13-14-23(25)29/h1-15,28-30H
InChIKeyRMSRKCDRXQVYMM-UHFFFAOYSA-N
MW520.40 g/mol
LogP6.63
Rot. Bonds4

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

2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 58565494) has the molecular formula C26H18BrNO4S and a molecular weight of 520.40 g/mol. Its IUPAC name is 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
PubChem CID58565494
Molecular FormulaC26H18BrNO4S
Molecular Weight520.40 g/mol
Exact Mass519.01
IUPAC Name2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccccc1Br
InChIInChI=1S/C26H18BrNO4S/c27-21-11-5-6-12-24(21)33(31,32)28-22-15-20(26(30)19-10-4-3-9-18(19)22)25-17-8-2-1-7-16(17)13-14-23(25)29/h1-15,28-30H
InChIKeyRMSRKCDRXQVYMM-UHFFFAOYSA-N
XLogP6.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 56.63
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 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide (CID 58565494) is 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is RMSRKCDRXQVYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO4S/c27-21-11-5-6-12-24(21)33(31,32)28-22-15-20(26(30)19-10-4-3-9-18(19)22)25-17-8-2-1-7-16(17)13-14-23(25)29/h1-15,28-30H.
What are the key properties of 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 520.40 g/mol, XLogP of 6.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 58565494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).