4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide

C28H24BrN3O4S — CID 1423426

IUPAC4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(C=Cc3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C28H24BrN3O4S/c29-21-10-12-22(13-11-21)37(35,36)30-25-26(28(34)24-9-5-4-8-23(24)27(25)33)32-18-16-31(17-19-32)15-14-20-6-2-1-3-7-20/h1-15,30H,16-19H2
InChIKeyIVFSEVZSYWUDJO-UHFFFAOYSA-N
MW578.49 g/mol
LogP4.31
Rot. Bonds6

About 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide

4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide (PubChem CID 1423426) has the molecular formula C28H24BrN3O4S and a molecular weight of 578.49 g/mol. Its IUPAC name is 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide
PubChem CID1423426
Molecular FormulaC28H24BrN3O4S
Molecular Weight578.49 g/mol
Exact Mass577.07
IUPAC Name4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(C=Cc3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C28H24BrN3O4S/c29-21-10-12-22(13-11-21)37(35,36)30-25-26(28(34)24-9-5-4-8-23(24)27(25)33)32-18-16-31(17-19-32)15-14-20-6-2-1-3-7-20/h1-15,30H,16-19H2
InChIKeyIVFSEVZSYWUDJO-UHFFFAOYSA-N
XLogP4.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide (CID 1423426) is 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide is O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(C=Cc3ccccc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide?
The InChIKey is IVFSEVZSYWUDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O4S/c29-21-10-12-22(13-11-21)37(35,36)30-25-26(28(34)24-9-5-4-8-23(24)27(25)33)32-18-16-31(17-19-32)15-14-20-6-2-1-3-7-20/h1-15,30H,16-19H2.
What are the key properties of 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide?
4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide has a molecular weight of 578.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 1423426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).