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

C14H12BrNO3S — CID 5449417

IUPAC(NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC1=C/C(=N/S(=O)(=O)c2ccccc2)C(C)=C(Br)C1=O
InChIInChI=1S/C14H12BrNO3S/c1-9-8-12(10(2)13(15)14(9)17)16-20(18,19)11-6-4-3-5-7-11/h3-8H,1-2H3/b16-12-
InChIKeyGTNHFQSJGRJCHL-VBKFSLOCSA-N
MW354.23 g/mol
LogP3.01
Rot. Bonds2

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

(NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 5449417) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID5449417
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name(NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC1=C/C(=N/S(=O)(=O)c2ccccc2)C(C)=C(Br)C1=O
InChIInChI=1S/C14H12BrNO3S/c1-9-8-12(10(2)13(15)14(9)17)16-20(18,19)11-6-4-3-5-7-11/h3-8H,1-2H3/b16-12-
InChIKeyGTNHFQSJGRJCHL-VBKFSLOCSA-N
XLogP3.01
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.01
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)-N-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6324713
N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
CID 21240674
N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 18390883
N-[(6Z)-6-(benzenesulfonylimino)-3-oxocyclohexa-1,4-dien-1-yl]benzenesulfonamide
CID 134936394
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
CID 2398579
(NZ)-N-(3-amino-4-oxonaphthalen-1-ylidene)-4-bromobenzenesulfonamide
CID 5497654
N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6075577
N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 13437743
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 23661773

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 5449417) is (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is CC1=C/C(=N/S(=O)(=O)c2ccccc2)C(C)=C(Br)C1=O.
What is the InChIKey of (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is GTNHFQSJGRJCHL-VBKFSLOCSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-9-8-12(10(2)13(15)14(9)17)16-20(18,19)11-6-4-3-5-7-11/h3-8H,1-2H3/b16-12-.
What are the key properties of (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
(NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 354.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 5449417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).