4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide

C20H17BrN2O4S2 — CID 56928033

IUPAC4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCSCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17BrN2O4S2/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
InChIKeyBGTXPXJPAGNLKY-UHFFFAOYSA-N
MW493.40 g/mol
LogP3.07
Rot. Bonds4

About 4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide

4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide (PubChem CID 56928033) has the molecular formula C20H17BrN2O4S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is 4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide
PubChem CID56928033
Molecular FormulaC20H17BrN2O4S2
Molecular Weight493.40 g/mol
Exact Mass491.98
IUPAC Name4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCSCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17BrN2O4S2/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
InChIKeyBGTXPXJPAGNLKY-UHFFFAOYSA-N
XLogP3.07
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 53.07
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-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide (CID 56928033) is 4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide is O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCSCC2)C(=O)c2ccccc21.
What is the InChIKey of 4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide?
The InChIKey is BGTXPXJPAGNLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S2/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-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide?
4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide has a molecular weight of 493.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 56928033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).