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

C22H21BrN2O4S — CID 5220152

IUPAC4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H21BrN2O4S/c1-14-10-12-25(13-11-14)20-19(21(26)17-4-2-3-5-18(17)22(20)27)24-30(28,29)16-8-6-15(23)7-9-16/h2-9,14,24H,10-13H2,1H3
InChIKeyNWAXOISEKMMJRR-UHFFFAOYSA-N
MW489.39 g/mol
LogP3.75
Rot. Bonds4

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

4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 5220152) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID5220152
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC Name4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H21BrN2O4S/c1-14-10-12-25(13-11-14)20-19(21(26)17-4-2-3-5-18(17)22(20)27)24-30(28,29)16-8-6-15(23)7-9-16/h2-9,14,24H,10-13H2,1H3
InChIKeyNWAXOISEKMMJRR-UHFFFAOYSA-N
XLogP3.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 5220152) is 4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is CC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is NWAXOISEKMMJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-14-10-12-25(13-11-14)20-19(21(26)17-4-2-3-5-18(17)22(20)27)24-30(28,29)16-8-6-15(23)7-9-16/h2-9,14,24H,10-13H2,1H3.
What are the key properties of 4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 489.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-methylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 5220152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).