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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Related Compounds

N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 3763775
Ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate
CID 3488168
1-[3-[(4-Bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
CID 3816676
4-bromo-N-[(2Z)-4-hydroxy-3-(3-methylpiperidin-1-yl)-1-oxonaphthalen-2(1H)-ylidene]benzenesulfonamide
CID 4419942
N-[3-(4-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 4593573
4-bromo-N-[(2Z)-4-hydroxy-3-(4-methylpiperidin-1-yl)-1-oxonaphthalen-2(1H)-ylidene]benzenesulfonamide
CID 5220152
Ethyl 4-(3-{[(4-bromophenyl)sulfonyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperazine-1-carboxylate
CID 4318019
4-bromo-N-[(2Z)-4-hydroxy-1-oxo-3-(piperidin-1-yl)naphthalen-2(1H)-ylidene]benzenesulfonamide
CID 4351179
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 5220114
4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide
CID 56973478
N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 3697347
Ethyl 1-(3-{[(4-bromophenyl)sulfonyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperidine-4-carboxylate
CID 4309009

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).