4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C14H10Cl3NO3S — CID 5118131

IUPAC4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC1=C(Cl)C(=O)C(Cl)=C(C)C1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10Cl3NO3S/c1-7-11(16)14(19)12(17)8(2)13(7)18-22(20,21)10-5-3-9(15)4-6-10/h3-6H,1-2H3
InChIKeyFDDFSUDTGNOLEH-UHFFFAOYSA-N
MW378.66 g/mol
LogP4.08
Rot. Bonds2

About 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 5118131) has the molecular formula C14H10Cl3NO3S and a molecular weight of 378.66 g/mol. Its IUPAC name is 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID5118131
Molecular FormulaC14H10Cl3NO3S
Molecular Weight378.66 g/mol
Exact Mass376.94
IUPAC Name4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC1=C(Cl)C(=O)C(Cl)=C(C)C1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10Cl3NO3S/c1-7-11(16)14(19)12(17)8(2)13(7)18-22(20,21)10-5-3-9(15)4-6-10/h3-6H,1-2H3
InChIKeyFDDFSUDTGNOLEH-UHFFFAOYSA-N
XLogP4.08
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 54.08
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

4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
[6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
CID 4740399
N-[(4-chlorophenoxy)-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 134927709
4-chloro-N-(dimethylamino-methyl-oxo-λ6-sulfanylidene)benzenesulfonamide
CID 134992604
4-chloro-N-(2,3-dichloro-4-oxo-2,3-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 134612923
(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
CID 6138333
N-[1-(4-chlorophenyl)ethylidene]-4-methylbenzenesulfonamide
CID 74345526
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
(NZ)-4-chloro-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937621
(NE)-4-chloro-N-(1-propylpiperidin-2-ylidene)benzenesulfonamide
CID 13373547
4-chloro-N-(4-chloro-2,6-dimethylphenyl)benzenesulfonamide
CID 4600723
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 5118131) is 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is CC1=C(Cl)C(=O)C(Cl)=C(C)C1=NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is FDDFSUDTGNOLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3S/c1-7-11(16)14(19)12(17)8(2)13(7)18-22(20,21)10-5-3-9(15)4-6-10/h3-6H,1-2H3.
What are the key properties of 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 378.66 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 5118131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).