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

C14H12ClNO3S — CID 818541

IUPACN-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
SMILESCC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(Cl)C1=O
InChIInChI=1S/C14H12ClNO3S/c1-9-3-5-12(6-4-9)20(18,19)16-11-7-10(2)14(17)13(15)8-11/h3-8H,1-2H3
InChIKeyZOAHMRCJQVTOSV-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.78
Rot. Bonds2

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

N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide (PubChem CID 818541) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
PubChem CID818541
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC NameN-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
SMILESCC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(Cl)C1=O
InChIInChI=1S/C14H12ClNO3S/c1-9-3-5-12(6-4-9)20(18,19)16-11-7-10(2)14(17)13(15)8-11/h3-8H,1-2H3
InChIKeyZOAHMRCJQVTOSV-UHFFFAOYSA-N
XLogP2.78
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.78
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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Launch Full Analysis

Related Compounds

4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
(NZ)-4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5450853
4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 1187091
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide
CID 4531375
N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
CID 3555044
(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
CID 6138333
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
(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 23661773
4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 3551741

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide (CID 818541) is N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide is CC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(Cl)C1=O.
What is the InChIKey of N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is ZOAHMRCJQVTOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-9-3-5-12(6-4-9)20(18,19)16-11-7-10(2)14(17)13(15)8-11/h3-8H,1-2H3.
What are the key properties of N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide?
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 309.77 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 818541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).