N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate

C17H18N3O3S- — CID 3339967

IUPACN-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate
SMILESCC(C)/N=C(/NS(=O)(=O)N=C([O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19N3O3S/c1-13(2)18-16(14-9-5-3-6-10-14)19-24(22,23)20-17(21)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,18,19)(H,20,21)/p-1
InChIKeyBOCHRHSHNDXKTQ-UHFFFAOYSA-M
MW344.42 g/mol
LogP1.48
Rot. Bonds5

About N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate

N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate (PubChem CID 3339967) has the molecular formula C17H18N3O3S- and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate.

Molecular Properties

Compound NameN-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate
PubChem CID3339967
Molecular FormulaC17H18N3O3S-
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC NameN-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate
SMILESCC(C)/N=C(/NS(=O)(=O)N=C([O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19N3O3S/c1-13(2)18-16(14-9-5-3-6-10-14)19-24(22,23)20-17(21)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,18,19)(H,20,21)/p-1
InChIKeyBOCHRHSHNDXKTQ-UHFFFAOYSA-M
XLogP1.48
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
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

4,6-Diphenyl-1,2,3,5-oxathiadiazine 2,2-dioxide
CID 569716
1,2,3,5-Oxathiadiazine, 4,6-bis(4-methylphenyl)-, 2,2-dioxide
CID 12266112
O-(N-acetylbenzimidoyl)benzamidoxime
CID 12649615
N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate
CID 13104087
5-methyl-3,5-diphenyl-2H-1,2,4-oxadiazole
CID 132536556
N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate
CID 134868194
N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate
CID 134868298
(5S)-5-ethyl-3,5-diphenyl-2H-1,2,4-oxadiazole
CID 100988982
[[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate
CID 85442687
3,5-Diphenyl-2,5-dihydro-1,2,4-oxadiazole
CID 85785376
3,5-Bis(4-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole;ethane
CID 141874385
3,5-Bis(4-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole;ethane
CID 141950964

Frequently Asked Questions

What is the IUPAC name of N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate?
The IUPAC name of N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate (CID 3339967) is N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate.
What is the SMILES notation for N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate?
The canonical SMILES for N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate is CC(C)/N=C(/NS(=O)(=O)N=C([O-])c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate?
The InChIKey is BOCHRHSHNDXKTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N3O3S/c1-13(2)18-16(14-9-5-3-6-10-14)19-24(22,23)20-17(21)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate?
N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate has a molecular weight of 344.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate is sourced from PubChem (CID 3339967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).