N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide

C19H13BrN2O3S — CID 6753166

IUPACN'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESO=C1C=C/C(=N\C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=C1Br
InChIInChI=1S/C19H13BrN2O3S/c20-17-13-15(11-12-18(17)23)21-19(14-7-3-1-4-8-14)22-26(24,25)16-9-5-2-6-10-16/h1-13H/b21-15+,22-19+
InChIKeyDKIIFHNNVBTPLZ-YHRNEYPQSA-N
MW429.30 g/mol
LogP3.68
Rot. Bonds3

About N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide

N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (PubChem CID 6753166) has the molecular formula C19H13BrN2O3S and a molecular weight of 429.30 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
PubChem CID6753166
Molecular FormulaC19H13BrN2O3S
Molecular Weight429.30 g/mol
Exact Mass427.98
IUPAC NameN'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESO=C1C=C/C(=N\C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=C1Br
InChIInChI=1S/C19H13BrN2O3S/c20-17-13-15(11-12-18(17)23)21-19(14-7-3-1-4-8-14)22-26(24,25)16-9-5-2-6-10-16/h1-13H/b21-15+,22-19+
InChIKeyDKIIFHNNVBTPLZ-YHRNEYPQSA-N
XLogP3.68
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 53.68
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 15892909
N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6075577
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 18390883
(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
CID 6508042
N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6753476
(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide
CID 6114584
methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
CID 44724565
N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400368
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
(NZ)-N-[[tert-butyl(dimethyl)silyl]-phenylmethylidene]benzenesulfonamide
CID 164665268
4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 134937039

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (CID 6753166) is N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is O=C1C=C/C(=N\C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=C1Br.
What is the InChIKey of N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The InChIKey is DKIIFHNNVBTPLZ-YHRNEYPQSA-N. The full InChI is InChI=1S/C19H13BrN2O3S/c20-17-13-15(11-12-18(17)23)21-19(14-7-3-1-4-8-14)22-26(24,25)16-9-5-2-6-10-16/h1-13H/b21-15+,22-19+.
What are the key properties of N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide has a molecular weight of 429.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is sourced from PubChem (CID 6753166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).