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

C20H18N2O5S — CID 3959110

IUPACN-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H18N2O5S/c23-19-15-8-4-5-9-16(15)20(24)18(22-10-12-27-13-11-22)17(19)21-28(25,26)14-6-2-1-3-7-14/h1-9,21H,10-13H2
InChIKeyPFAPVWPXKCRSDI-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.59
Rot. Bonds4

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

N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide (PubChem CID 3959110) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
PubChem CID3959110
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H18N2O5S/c23-19-15-8-4-5-9-16(15)20(24)18(22-10-12-27-13-11-22)17(19)21-28(25,26)14-6-2-1-3-7-14/h1-9,21H,10-13H2
InChIKeyPFAPVWPXKCRSDI-UHFFFAOYSA-N
XLogP1.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.59
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-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide (CID 3959110) is N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide is O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCOCC2)C(=O)c2ccccc21.
What is the InChIKey of N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The InChIKey is PFAPVWPXKCRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-19-15-8-4-5-9-16(15)20(24)18(22-10-12-27-13-11-22)17(19)21-28(25,26)14-6-2-1-3-7-14/h1-9,21H,10-13H2.
What are the key properties of N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 3959110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).