(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C12H5BrCl3NO3S — CID 21238287

IUPAC(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESO=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(Cl)=C1Cl
InChIInChI=1S/C12H5BrCl3NO3S/c13-6-1-3-7(4-2-6)21(19,20)17-9-5-8(14)12(18)11(16)10(9)15/h1-5H/b17-9+
InChIKeyCPVTYCHKPBBKPA-RQZCQDPDSA-N
MW429.51 g/mol
LogP3.97
Rot. Bonds2

About (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 21238287) has the molecular formula C12H5BrCl3NO3S and a molecular weight of 429.51 g/mol. Its IUPAC name is (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID21238287
Molecular FormulaC12H5BrCl3NO3S
Molecular Weight429.51 g/mol
Exact Mass426.82
IUPAC Name(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESO=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(Cl)=C1Cl
InChIInChI=1S/C12H5BrCl3NO3S/c13-6-1-3-7(4-2-6)21(19,20)17-9-5-8(14)12(18)11(16)10(9)15/h1-5H/b17-9+
InChIKeyCPVTYCHKPBBKPA-RQZCQDPDSA-N
XLogP3.97
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.97
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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Related Compounds

(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 21236139
(NZ)-N-(3-amino-4-oxonaphthalen-1-ylidene)-4-bromobenzenesulfonamide
CID 5497654
4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 134937039
4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
4-bromobenzenesulfonyl chloride
CID 174561770
(NE)-4-bromo-N-[(4-chlorophenyl)methylidene]benzenesulfonamide
CID 58360990
(NZ)-N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzenesulfonamide
CID 16937597
(NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 21236146
4-bromo-N-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 5175041
4-bromo-N-(1-methyl-2-pyridinylidene)benzenesulfonamide
CID 131887487
(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
CID 5440988

Frequently Asked Questions

What is the IUPAC name of (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 21238287) is (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is O=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(Cl)=C1Cl.
What is the InChIKey of (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is CPVTYCHKPBBKPA-RQZCQDPDSA-N. The full InChI is InChI=1S/C12H5BrCl3NO3S/c13-6-1-3-7(4-2-6)21(19,20)17-9-5-8(14)12(18)11(16)10(9)15/h1-5H/b17-9+.
What are the key properties of (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 429.51 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 21238287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).