[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate

C22H19NO4S — CID 6125087

IUPAC[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/C(=N/S(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO4S/c1-16-8-12-18(13-9-16)21(23-28(25,26)20-6-4-3-5-7-20)27-22(24)19-14-10-17(2)11-15-19/h3-15H,1-2H3/b23-21+
InChIKeyYSUIFWNIZMBHGK-XTQSDGFTSA-N
MW393.46 g/mol
LogP4.30
Rot. Bonds4

About [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate

[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate (PubChem CID 6125087) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate
PubChem CID6125087
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/C(=N/S(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO4S/c1-16-8-12-18(13-9-16)21(23-28(25,26)20-6-4-3-5-7-20)27-22(24)19-14-10-17(2)11-15-19/h3-15H,1-2H3/b23-21+
InChIKeyYSUIFWNIZMBHGK-XTQSDGFTSA-N
XLogP4.30
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
(2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate
CID 44721598
N'-(4-methylphenyl)sulfonyl-4-phenylbenzenecarboximidamide
CID 171485898
(1-methylpiperidin-4-yl) N-(4-methylphenyl)sulfonylbenzenecarboximidate;hydrochloride
CID 75105051
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223
butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
CID 6195846
(NZ)-N-[(4-fluorophenyl)-[methyl(diphenyl)silyl]methylidene]-4-methylbenzenesulfonamide
CID 164665321
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

Frequently Asked Questions

What is the IUPAC name of [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate?
The IUPAC name of [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate (CID 6125087) is [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate.
What is the SMILES notation for [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate?
The canonical SMILES for [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate is Cc1ccc(C(=O)O/C(=N/S(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate?
The InChIKey is YSUIFWNIZMBHGK-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-16-8-12-18(13-9-16)21(23-28(25,26)20-6-4-3-5-7-20)27-22(24)19-14-10-17(2)11-15-19/h3-15H,1-2H3/b23-21+.
What are the key properties of [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate?
[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate has a molecular weight of 393.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate is sourced from PubChem (CID 6125087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).