4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide

C19H15BrN2O4S — CID 56928023

IUPAC4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide
SMILESC=CCNC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15BrN2O4S/c1-2-11-21-16-17(19(24)15-6-4-3-5-14(15)18(16)23)22-27(25,26)13-9-7-12(20)8-10-13/h2-10,21-22H,1,11H2
InChIKeyULXQUOBKEGSMPQ-UHFFFAOYSA-N
MW447.31 g/mol
LogP2.79
Rot. Bonds6

About 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide

4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide (PubChem CID 56928023) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide
PubChem CID56928023
Molecular FormulaC19H15BrN2O4S
Molecular Weight447.31 g/mol
Exact Mass445.99
IUPAC Name4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide
SMILESC=CCNC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15BrN2O4S/c1-2-11-21-16-17(19(24)15-6-4-3-5-14(15)18(16)23)22-27(25,26)13-9-7-12(20)8-10-13/h2-10,21-22H,1,11H2
InChIKeyULXQUOBKEGSMPQ-UHFFFAOYSA-N
XLogP2.79
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-2-[4-(ethylamino)-1,1-dioxido-3-(phenylcarbonyl)-2H-1,2-benzothiazin-2-yl]ethanone
CID 2039544
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
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
Ethyl 1-(3-{[(4-bromophenyl)sulfonyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperidine-4-carboxylate
CID 4309009
N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656642
N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656643
4-bromo-N-(3-(4-methylpiperazin-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 3349693

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide (CID 56928023) is 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide is C=CCNC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide?
The InChIKey is ULXQUOBKEGSMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c1-2-11-21-16-17(19(24)15-6-4-3-5-14(15)18(16)23)22-27(25,26)13-9-7-12(20)8-10-13/h2-10,21-22H,1,11H2.
What are the key properties of 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide?
4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide has a molecular weight of 447.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 56928023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).