N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C13H12N2O4S2 — CID 13437743

IUPACN-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCS(=O)(=O)N=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1
InChIInChI=1S/C13H12N2O4S2/c1-20(16,17)14-11-7-9-12(10-8-11)15-21(18,19)13-5-3-2-4-6-13/h2-10H,1H3/b14-11-,15-12+
InChIKeyJWJOZPKARWMVDK-KMUHKHSISA-N
MW324.38 g/mol
LogP1.34
Rot. Bonds3

About N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 13437743) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID13437743
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC NameN-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCS(=O)(=O)N=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1
InChIInChI=1S/C13H12N2O4S2/c1-20(16,17)14-11-7-9-12(10-8-11)15-21(18,19)13-5-3-2-4-6-13/h2-10H,1H3/b14-11-,15-12+
InChIKeyJWJOZPKARWMVDK-KMUHKHSISA-N
XLogP1.34
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
(N-amino-S-methylsulfonimidoyl)benzene
CID 129116146
(NZ)-N-(4-oxo-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6536819
(NZ)-N-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6324713
methyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 519772
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
N-(methyl-oxo-phenyl-λ6-sulfanylidene)acetamide
CID 12033157
benzenesulfonylbenzene;ethane;methanol
CID 123145310
N'-(benzenesulfonyl)ethanimidamide
CID 3716690
benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
CID 157418553

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 13437743) is N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is CS(=O)(=O)N=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1.
What is the InChIKey of N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is JWJOZPKARWMVDK-KMUHKHSISA-N. The full InChI is InChI=1S/C13H12N2O4S2/c1-20(16,17)14-11-7-9-12(10-8-11)15-21(18,19)13-5-3-2-4-6-13/h2-10H,1H3/b14-11-,15-12+.
What are the key properties of N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 324.38 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 13437743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).