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

C12H8ClNO3S — CID 5400956

IUPAC(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESO=C1C=C/C(=N/S(=O)(=O)c2ccccc2)C=C1Cl
InChIInChI=1S/C12H8ClNO3S/c13-11-8-9(6-7-12(11)15)14-18(16,17)10-4-2-1-3-5-10/h1-8H/b14-9-
InChIKeyDYQGPTHSJLQSES-ZROIWOOFSA-N
MW281.72 g/mol
LogP2.08
Rot. Bonds2

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

(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 5400956) has the molecular formula C12H8ClNO3S and a molecular weight of 281.72 g/mol. Its IUPAC name is (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID5400956
Molecular FormulaC12H8ClNO3S
Molecular Weight281.72 g/mol
Exact Mass280.99
IUPAC Name(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESO=C1C=C/C(=N/S(=O)(=O)c2ccccc2)C=C1Cl
InChIInChI=1S/C12H8ClNO3S/c13-11-8-9(6-7-12(11)15)14-18(16,17)10-4-2-1-3-5-10/h1-8H/b14-9-
InChIKeyDYQGPTHSJLQSES-ZROIWOOFSA-N
XLogP2.08
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.08
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-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)-4-methoxybenzenesulfonamide
CID 810481
N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400368
(NZ)-N-(4-oxo-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6536819
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide
CID 4558218
N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 13437743
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 15892909
(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 21236139
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
CID 5440988
(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
CID 6508042
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 5400956) is (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is O=C1C=C/C(=N/S(=O)(=O)c2ccccc2)C=C1Cl.
What is the InChIKey of (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is DYQGPTHSJLQSES-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H8ClNO3S/c13-11-8-9(6-7-12(11)15)14-18(16,17)10-4-2-1-3-5-10/h1-8H/b14-9-.
What are the key properties of (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 281.72 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 5400956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).