4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide

C23H18BrN3O6S2 — CID 162395139

IUPAC4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C23H18BrN3O6S2/c24-16-6-11-22-15(12-16)13-20(23(28)33-22)21(14-34(29,30)18-4-2-1-3-5-18)27-26-17-7-9-19(10-8-17)35(25,31)32/h1-13,26H,14H2,(H2,25,31,32)/b27-21-
InChIKeyFGYZFLSKWNJOCH-MEFGMAGPSA-N
MW576.45 g/mol
LogP3.49
Rot. Bonds7

About 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide

4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide (PubChem CID 162395139) has the molecular formula C23H18BrN3O6S2 and a molecular weight of 576.45 g/mol. Its IUPAC name is 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide
PubChem CID162395139
Molecular FormulaC23H18BrN3O6S2
Molecular Weight576.45 g/mol
Exact Mass574.98
IUPAC Name4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C23H18BrN3O6S2/c24-16-6-11-22-15(12-16)13-20(23(28)33-22)21(14-34(29,30)18-4-2-1-3-5-18)27-26-17-7-9-19(10-8-17)35(25,31)32/h1-13,26H,14H2,(H2,25,31,32)/b27-21-
InChIKeyFGYZFLSKWNJOCH-MEFGMAGPSA-N
XLogP3.49
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide (CID 162395139) is 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide is NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is FGYZFLSKWNJOCH-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H18BrN3O6S2/c24-16-6-11-22-15(12-16)13-20(23(28)33-22)21(14-34(29,30)18-4-2-1-3-5-18)27-26-17-7-9-19(10-8-17)35(25,31)32/h1-13,26H,14H2,(H2,25,31,32)/b27-21-.
What are the key properties of 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide?
4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 576.45 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[2-(benzenesulfonyl)-1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 162395139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).