N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide

C17H18N2O3S — CID 4531375

IUPACN-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide
SMILESCC1=CC(=NC(C)=NS(=O)(=O)c2ccc(C)cc2)C=C(C)C1=O
InChIInChI=1S/C17H18N2O3S/c1-11-5-7-16(8-6-11)23(21,22)19-14(4)18-15-9-12(2)17(20)13(3)10-15/h5-10H,1-4H3
InChIKeyLINYTFSDRMHJFC-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.02
Rot. Bonds2

About N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide

N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide (PubChem CID 4531375) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide
PubChem CID4531375
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide
SMILESCC1=CC(=NC(C)=NS(=O)(=O)c2ccc(C)cc2)C=C(C)C1=O
InChIInChI=1S/C17H18N2O3S/c1-11-5-7-16(8-6-11)23(21,22)19-14(4)18-15-9-12(2)17(20)13(3)10-15/h5-10H,1-4H3
InChIKeyLINYTFSDRMHJFC-UHFFFAOYSA-N
XLogP3.02
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6075577
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
4-methylbenzenesulfonic acid
CID 157221593
N-(3,5-dimethylphenyl)-N'-(4-methylphenyl)sulfonylethanimidamide
CID 154719199
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
(NE)-4-methyl-N-[1-(2-methylphenyl)ethylidene]benzenesulfonamide
CID 155906264
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
N-[1-(4-chlorophenyl)ethylidene]-4-methylbenzenesulfonamide
CID 74345526
2,2-dimethyl-N'-(4-methylphenyl)sulfonylpropanimidamide
CID 73166022

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide?
The IUPAC name of N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide (CID 4531375) is N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide.
What is the SMILES notation for N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide?
The canonical SMILES for N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide is CC1=CC(=NC(C)=NS(=O)(=O)c2ccc(C)cc2)C=C(C)C1=O.
What is the InChIKey of N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide?
The InChIKey is LINYTFSDRMHJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-5-7-16(8-6-11)23(21,22)19-14(4)18-15-9-12(2)17(20)13(3)10-15/h5-10H,1-4H3.
What are the key properties of N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide?
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide has a molecular weight of 330.41 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide is sourced from PubChem (CID 4531375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).