N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide

C25H19NO7S3 — CID 3400464

IUPACN-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(S(=O)(=O)c3ccccc3)C(=O)C(S(=O)(=O)c3ccccc3)=C2)cc1
InChIInChI=1S/C25H19NO7S3/c1-18-12-14-22(15-13-18)36(32,33)26-19-16-23(34(28,29)20-8-4-2-5-9-20)25(27)24(17-19)35(30,31)21-10-6-3-7-11-21/h2-17H,1H3
InChIKeyPYWBXUCGRUKYMN-UHFFFAOYSA-N
MW541.63 g/mol
LogP3.42
Rot. Bonds6

About N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide

N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 3400464) has the molecular formula C25H19NO7S3 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID3400464
Molecular FormulaC25H19NO7S3
Molecular Weight541.63 g/mol
Exact Mass541.03
IUPAC NameN-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(S(=O)(=O)c3ccccc3)C(=O)C(S(=O)(=O)c3ccccc3)=C2)cc1
InChIInChI=1S/C25H19NO7S3/c1-18-12-14-22(15-13-18)36(32,33)26-19-16-23(34(28,29)20-8-4-2-5-9-20)25(27)24(17-19)35(30,31)21-10-6-3-7-11-21/h2-17H,1H3
InChIKeyPYWBXUCGRUKYMN-UHFFFAOYSA-N
XLogP3.42
TPSA131.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400368
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one
CID 3457319
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
CID 21240674
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 13437743
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide (CID 3400464) is N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2C=C(S(=O)(=O)c3ccccc3)C(=O)C(S(=O)(=O)c3ccccc3)=C2)cc1.
What is the InChIKey of N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is PYWBXUCGRUKYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7S3/c1-18-12-14-22(15-13-18)36(32,33)26-19-16-23(34(28,29)20-8-4-2-5-9-20)25(27)24(17-19)35(30,31)21-10-6-3-7-11-21/h2-17H,1H3.
What are the key properties of N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 541.63 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3400464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).