N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide

C13H10ClNO4S — CID 810481

IUPACN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1
InChIInChI=1S/C13H10ClNO4S/c1-19-10-3-5-11(6-4-10)20(17,18)15-9-2-7-13(16)12(14)8-9/h2-8H,1H3
InChIKeyINGBWLJYZNVRLK-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.09
Rot. Bonds3

About N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide

N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide (PubChem CID 810481) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
PubChem CID810481
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC NameN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1
InChIInChI=1S/C13H10ClNO4S/c1-19-10-3-5-11(6-4-10)20(17,18)15-9-2-7-13(16)12(14)8-9/h2-8H,1H3
InChIKeyINGBWLJYZNVRLK-UHFFFAOYSA-N
XLogP2.09
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
CID 5440988
4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 3551741
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide
CID 4558218
(NZ)-4-methoxy-N-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6125311
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
CID 6017328
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 21236139
4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
CID 6508042

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide (CID 810481) is N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1.
What is the InChIKey of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide?
The InChIKey is INGBWLJYZNVRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c1-19-10-3-5-11(6-4-10)20(17,18)15-9-2-7-13(16)12(14)8-9/h2-8H,1H3.
What are the key properties of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide?
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide has a molecular weight of 311.75 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 810481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).