4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide

C22H16Br2N2O4S2 — CID 5259114

IUPAC4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2N2O4S2/c23-15-5-9-17(10-6-15)31(27,28)25-21-13-14-22(20-4-2-1-3-19(20)21)26-32(29,30)18-11-7-16(24)8-12-18/h1-14,25-26H
InChIKeyDOPASKTUSUSGDR-UHFFFAOYSA-N
MW596.32 g/mol
LogP5.97
Rot. Bonds6

About 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide

4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide (PubChem CID 5259114) has the molecular formula C22H16Br2N2O4S2 and a molecular weight of 596.32 g/mol. Its IUPAC name is 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
PubChem CID5259114
Molecular FormulaC22H16Br2N2O4S2
Molecular Weight596.32 g/mol
Exact Mass593.89
IUPAC Name4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2N2O4S2/c23-15-5-9-17(10-6-15)31(27,28)25-21-13-14-22(20-4-2-1-3-19(20)21)26-32(29,30)18-11-7-16(24)8-12-18/h1-14,25-26H
InChIKeyDOPASKTUSUSGDR-UHFFFAOYSA-N
XLogP5.97
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.32
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

N-[5-(benzenesulfonamido)naphthalen-1-yl]benzenesulfonamide
CID 3389796
N-[2-[(4-bromophenyl)sulfonylamino]phenyl]acetamide
CID 113093694
4-bromo-N-(2-phenylphenyl)benzenesulfonamide
CID 19684169
N-(4-bromonaphthalen-1-yl)-3,4-dichlorobenzenesulfonamide
CID 3865919
4-bromo-N-[2-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
CID 26968476
4-bromo-N-(2-propoxyphenyl)benzenesulfonamide
CID 26952096
4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 71548701
3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid
CID 166635591
4-bromo-N-[2-(cyanomethoxy)phenyl]benzenesulfonamide
CID 43369751
4-bromo-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 2435475
4-bromo-N-(2-chloro-3-pyridinyl)benzenesulfonamide
CID 4994113
N-[5-(naphthalen-2-ylsulfonylamino)naphthalen-1-yl]naphthalene-2-sulfonamide
CID 3407912

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide (CID 5259114) is 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide?
The InChIKey is DOPASKTUSUSGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O4S2/c23-15-5-9-17(10-6-15)31(27,28)25-21-13-14-22(20-4-2-1-3-19(20)21)26-32(29,30)18-11-7-16(24)8-12-18/h1-14,25-26H.
What are the key properties of 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide?
4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide has a molecular weight of 596.32 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 5259114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).