4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide

C20H17BrN2O5S — CID 56928024

IUPAC4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17BrN2O5S/c21-13-5-7-14(8-6-13)29(26,27)22-17-18(23-9-11-28-12-10-23)20(25)16-4-2-1-3-15(16)19(17)24/h1-8,22H,9-12H2
InChIKeyUUCCJOVCRZWJHD-UHFFFAOYSA-N
MW477.34 g/mol
LogP2.35
Rot. Bonds4

About 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide

4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide (PubChem CID 56928024) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
PubChem CID56928024
Molecular FormulaC20H17BrN2O5S
Molecular Weight477.34 g/mol
Exact Mass476.00
IUPAC Name4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17BrN2O5S/c21-13-5-7-14(8-6-13)29(26,27)22-17-18(23-9-11-28-12-10-23)20(25)16-4-2-1-3-15(16)19(17)24/h1-8,22H,9-12H2
InChIKeyUUCCJOVCRZWJHD-UHFFFAOYSA-N
XLogP2.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 52.35
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-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide (CID 56928024) is 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide is O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCOCC2)C(=O)c2ccccc21.
What is the InChIKey of 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The InChIKey is UUCCJOVCRZWJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c21-13-5-7-14(8-6-13)29(26,27)22-17-18(23-9-11-28-12-10-23)20(25)16-4-2-1-3-15(16)19(17)24/h1-8,22H,9-12H2.
What are the key properties of 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide has a molecular weight of 477.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 56928024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).