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

C22H23N3O4S — CID 3697347

IUPACN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H23N3O4S/c1-2-24-12-14-25(15-13-24)20-19(23-30(28,29)16-8-4-3-5-9-16)21(26)17-10-6-7-11-18(17)22(20)27/h3-11,23H,2,12-15H2,1H3
InChIKeyWZIHMBBGNGTRFX-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.89
Rot. Bonds5

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

N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 3697347) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID3697347
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H23N3O4S/c1-2-24-12-14-25(15-13-24)20-19(23-30(28,29)16-8-4-3-5-9-16)21(26)17-10-6-7-11-18(17)22(20)27/h3-11,23H,2,12-15H2,1H3
InChIKeyWZIHMBBGNGTRFX-UHFFFAOYSA-N
XLogP1.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.89
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 N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 3697347) is N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is WZIHMBBGNGTRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-2-24-12-14-25(15-13-24)20-19(23-30(28,29)16-8-4-3-5-9-16)21(26)17-10-6-7-11-18(17)22(20)27/h3-11,23H,2,12-15H2,1H3.
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 3697347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).