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

C21H17ClN2O3S — CID 18390883

IUPACN'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESCC1=C/C(=N\C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C(C)C1=O
InChIInChI=1S/C21H17ClN2O3S/c1-14-13-18(19(22)15(2)20(14)25)23-21(16-9-5-3-6-10-16)24-28(26,27)17-11-7-4-8-12-17/h3-13H,1-2H3/b23-18+,24-21+
InChIKeyKADLRUSSAGDAFN-OPJQMOIKSA-N
MW412.90 g/mol
LogP4.30
Rot. Bonds3

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

N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (PubChem CID 18390883) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
PubChem CID18390883
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC NameN'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESCC1=C/C(=N\C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C(C)C1=O
InChIInChI=1S/C21H17ClN2O3S/c1-14-13-18(19(22)15(2)20(14)25)23-21(16-9-5-3-6-10-16)24-28(26,27)17-11-7-4-8-12-17/h3-13H,1-2H3/b23-18+,24-21+
InChIKeyKADLRUSSAGDAFN-OPJQMOIKSA-N
XLogP4.30
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.30
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-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6753476
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 15892909
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6753166
(NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5449417
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
(NZ)-N-[[tert-butyl(dimethyl)silyl]-phenylmethylidene]benzenesulfonamide
CID 164665268
methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
CID 44724565
propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate
CID 6851130
4-bromo-N'-(4-bromophenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 134937039
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (CID 18390883) is N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is CC1=C/C(=N\C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C(C)C1=O.
What is the InChIKey of N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The InChIKey is KADLRUSSAGDAFN-OPJQMOIKSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-14-13-18(19(22)15(2)20(14)25)23-21(16-9-5-3-6-10-16)24-28(26,27)17-11-7-4-8-12-17/h3-13H,1-2H3/b23-18+,24-21+.
What are the key properties of N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide has a molecular weight of 412.90 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is sourced from PubChem (CID 18390883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).