4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide

C19H8Br2Cl4N2O3S — CID 134937039

IUPAC4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESO=C1C(Cl)=C(Cl)C(=N/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccc(Br)cc2)C(Cl)=C1Cl
InChIInChI=1S/C19H8Br2Cl4N2O3S/c20-10-3-1-9(2-4-10)19(27-31(29,30)12-7-5-11(21)6-8-12)26-17-13(22)15(24)18(28)16(25)14(17)23/h1-8H/b27-19+
InChIKeyPZOODTAAPLUCHR-ZXVVBBHZSA-N
MW645.97 g/mol
LogP6.75
Rot. Bonds3

About 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide

4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (PubChem CID 134937039) has the molecular formula C19H8Br2Cl4N2O3S and a molecular weight of 645.97 g/mol. Its IUPAC name is 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
PubChem CID134937039
Molecular FormulaC19H8Br2Cl4N2O3S
Molecular Weight645.97 g/mol
Exact Mass641.74
IUPAC Name4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESO=C1C(Cl)=C(Cl)C(=N/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccc(Br)cc2)C(Cl)=C1Cl
InChIInChI=1S/C19H8Br2Cl4N2O3S/c20-10-3-1-9(2-4-10)19(27-31(29,30)12-7-5-11(21)6-8-12)26-17-13(22)15(24)18(28)16(25)14(17)23/h1-8H/b27-19+
InChIKeyPZOODTAAPLUCHR-ZXVVBBHZSA-N
XLogP6.75
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.97
LogP ≤ 56.75
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

(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 21238287
N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 18390883
N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6753166
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 15892909
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594169
4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5118131
4-bromobenzenesulfonyl chloride
CID 174561770
(NE)-4-bromo-N-[(4-chlorophenyl)methylidene]benzenesulfonamide
CID 58360990
propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate
CID 6851130
N-[1-(4-chlorophenyl)ethylidene]-4-methylbenzenesulfonamide
CID 74345526
4-bromo-N-(phenyl-λ3-iodanylidene)benzenesulfonamide
CID 15325025

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (CID 134937039) is 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is O=C1C(Cl)=C(Cl)C(=N/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccc(Br)cc2)C(Cl)=C1Cl.
What is the InChIKey of 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The InChIKey is PZOODTAAPLUCHR-ZXVVBBHZSA-N. The full InChI is InChI=1S/C19H8Br2Cl4N2O3S/c20-10-3-1-9(2-4-10)19(27-31(29,30)12-7-5-11(21)6-8-12)26-17-13(22)15(24)18(28)16(25)14(17)23/h1-8H/b27-19+.
What are the key properties of 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide has a molecular weight of 645.97 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is sourced from PubChem (CID 134937039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).