N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide

C21H18N2O3S — CID 6075577

IUPACN'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESCC1=CC(=N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=C(C)C1=O
InChIInChI=1S/C21H18N2O3S/c1-15-13-18(14-16(2)20(15)24)22-21(17-9-5-3-6-10-17)23-27(25,26)19-11-7-4-8-12-19/h3-14H,1-2H3/b23-21-
InChIKeyRUAFNDYYSNQGJI-LNVKXUELSA-N
MW378.45 g/mol
LogP3.74
Rot. Bonds3

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

N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (PubChem CID 6075577) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
PubChem CID6075577
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESCC1=CC(=N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=C(C)C1=O
InChIInChI=1S/C21H18N2O3S/c1-15-13-18(14-16(2)20(15)24)22-21(17-9-5-3-6-10-17)23-27(25,26)19-11-7-4-8-12-19/h3-14H,1-2H3/b23-21-
InChIKeyRUAFNDYYSNQGJI-LNVKXUELSA-N
XLogP3.74
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (CID 6075577) is N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is CC1=CC(=N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=C(C)C1=O.
What is the InChIKey of N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The InChIKey is RUAFNDYYSNQGJI-LNVKXUELSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-15-13-18(14-16(2)20(15)24)22-21(17-9-5-3-6-10-17)23-27(25,26)19-11-7-4-8-12-19/h3-14H,1-2H3/b23-21-.
What are the key properties of N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide has a molecular weight of 378.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is sourced from PubChem (CID 6075577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).