(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide

C14H12BrNO3S — CID 6114584

IUPAC(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(Br)=C2)cc1
InChIInChI=1S/C14H12BrNO3S/c1-2-10-3-6-12(7-4-10)20(18,19)16-11-5-8-14(17)13(15)9-11/h3-9H,2H2,1H3/b16-11-
InChIKeyVENWXVXTEHGQFX-WJDWOHSUSA-N
MW354.23 g/mol
LogP2.80
Rot. Bonds3

About (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide

(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide (PubChem CID 6114584) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide
PubChem CID6114584
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(Br)=C2)cc1
InChIInChI=1S/C14H12BrNO3S/c1-2-10-3-6-12(7-4-10)20(18,19)16-11-5-8-14(17)13(15)9-11/h3-9H,2H2,1H3/b16-11-
InChIKeyVENWXVXTEHGQFX-WJDWOHSUSA-N
XLogP2.80
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide?
The IUPAC name of (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide (CID 6114584) is (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(Br)=C2)cc1.
What is the InChIKey of (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide?
The InChIKey is VENWXVXTEHGQFX-WJDWOHSUSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-2-10-3-6-12(7-4-10)20(18,19)16-11-5-8-14(17)13(15)9-11/h3-9H,2H2,1H3/b16-11-.
What are the key properties of (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide?
(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide has a molecular weight of 354.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide is sourced from PubChem (CID 6114584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).