4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C14H13NO4S — CID 3551741

IUPAC4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=CC(=O)C(C)=C2)cc1
InChIInChI=1S/C14H13NO4S/c1-10-9-11(3-8-14(10)16)15-20(17,18)13-6-4-12(19-2)5-7-13/h3-9H,1-2H3
InChIKeyFJEWMAVKHVNWET-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.91
Rot. Bonds3

About 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 3551741) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID3551741
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=CC(=O)C(C)=C2)cc1
InChIInChI=1S/C14H13NO4S/c1-10-9-11(3-8-14(10)16)15-20(17,18)13-6-4-12(19-2)5-7-13/h3-9H,1-2H3
InChIKeyFJEWMAVKHVNWET-UHFFFAOYSA-N
XLogP1.91
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.91
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-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481
(NZ)-4-methoxy-N-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6125311
(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
CID 5440988
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
CID 6508042
[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate
CID 5258660
N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400368
2-(4-methoxyphenyl)sulfonylguanidine
CID 10775754
(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 23661773
(NZ)-N-(4-oxo-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6536819

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 3551741) is 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is COc1ccc(S(=O)(=O)N=C2C=CC(=O)C(C)=C2)cc1.
What is the InChIKey of 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is FJEWMAVKHVNWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-10-9-11(3-8-14(10)16)15-20(17,18)13-6-4-12(19-2)5-7-13/h3-9H,1-2H3.
What are the key properties of 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 291.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 3551741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).