4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

C22H22BrN3O4S — CID 5220114

IUPAC4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H22BrN3O4S/c1-2-25-11-13-26(14-12-25)20-19(21(27)17-5-3-4-6-18(17)22(20)28)24-31(29,30)16-9-7-15(23)8-10-16/h3-10,24H,2,11-14H2,1H3
InChIKeyAWRKOVBQJOYUJX-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.66
Rot. Bonds5

About 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 5220114) has the molecular formula C22H22BrN3O4S and a molecular weight of 504.41 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID5220114
Molecular FormulaC22H22BrN3O4S
Molecular Weight504.41 g/mol
Exact Mass503.05
IUPAC Name4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H22BrN3O4S/c1-2-25-11-13-26(14-12-25)20-19(21(27)17-5-3-4-6-18(17)22(20)28)24-31(29,30)16-9-7-15(23)8-10-16/h3-10,24H,2,11-14H2,1H3
InChIKeyAWRKOVBQJOYUJX-UHFFFAOYSA-N
XLogP2.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.66
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-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 5220114) is 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is AWRKOVBQJOYUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4S/c1-2-25-11-13-26(14-12-25)20-19(21(27)17-5-3-4-6-18(17)22(20)28)24-31(29,30)16-9-7-15(23)8-10-16/h3-10,24H,2,11-14H2,1H3.
What are the key properties of 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 504.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 5220114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).