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

C18H13NO5S2 — CID 3400368

IUPACN-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
SMILESO=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13NO5S2/c20-17-12-11-14(19-26(23,24)16-9-5-2-6-10-16)13-18(17)25(21,22)15-7-3-1-4-8-15/h1-13H
InChIKeyIPEVSNHUFKXCJK-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.31
Rot. Bonds4

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

N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide (PubChem CID 3400368) has the molecular formula C18H13NO5S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
PubChem CID3400368
Molecular FormulaC18H13NO5S2
Molecular Weight387.44 g/mol
Exact Mass387.02
IUPAC NameN-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
SMILESO=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13NO5S2/c20-17-12-11-14(19-26(23,24)16-9-5-2-6-10-16)13-18(17)25(21,22)15-7-3-1-4-8-15/h1-13H
InChIKeyIPEVSNHUFKXCJK-UHFFFAOYSA-N
XLogP2.31
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
(NZ)-N-(4-oxo-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6536819
2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one
CID 3457319
N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 13437743
(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
CID 6508042
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide
CID 6114584
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481
N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6753166
(NZ)-N-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6324713

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide (CID 3400368) is N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide is O=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The InChIKey is IPEVSNHUFKXCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S2/c20-17-12-11-14(19-26(23,24)16-9-5-2-6-10-16)13-18(17)25(21,22)15-7-3-1-4-8-15/h1-13H.
What are the key properties of N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide has a molecular weight of 387.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 3400368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).