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

C15H14ClNO3S — CID 4558218

IUPACN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1C
InChIInChI=1S/C15H14ClNO3S/c1-9-6-11(3)15(7-10(9)2)21(19,20)17-12-4-5-14(18)13(16)8-12/h4-8H,1-3H3
InChIKeyJZWQFUABGKEDEW-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.00
Rot. Bonds2

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

N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide (PubChem CID 4558218) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide
PubChem CID4558218
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC NameN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1C
InChIInChI=1S/C15H14ClNO3S/c1-9-6-11(3)15(7-10(9)2)21(19,20)17-12-4-5-14(18)13(16)8-12/h4-8H,1-3H3
InChIKeyJZWQFUABGKEDEW-UHFFFAOYSA-N
XLogP3.00
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.00
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

(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
CID 6017328
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
(NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide
CID 18558914
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481
N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
CID 3555044
1-chloro-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,5-dimethylbenzene
CID 19736981
1-chloro-4,5-dimethyl-2-methylsulfonylbenzene
CID 22101507
2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 59075360
4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
2,4,5-trimethylbenzenesulfonamide
CID 961422
2-chlorocyclohexa-2,5-diene-1,4-dione;hydron
CID 174851627
4-chloro-2,5-dimethylbenzenesulfonohydrazide
CID 2799465

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide (CID 4558218) is N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1C.
What is the InChIKey of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is JZWQFUABGKEDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-9-6-11(3)15(7-10(9)2)21(19,20)17-12-4-5-14(18)13(16)8-12/h4-8H,1-3H3.
What are the key properties of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide?
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 323.80 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 4558218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).