N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide

C21H19FN2O2S — CID 2946110

IUPACN'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)N/C(=N/Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O2S/c1-16-7-13-20(14-8-16)27(25,26)24-21(18-9-11-19(22)12-10-18)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,23,24)
InChIKeyLXYGNDSLCCEQQZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.06
Rot. Bonds5

About N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide

N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide (PubChem CID 2946110) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
PubChem CID2946110
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC NameN'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)N/C(=N/Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O2S/c1-16-7-13-20(14-8-16)27(25,26)24-21(18-9-11-19(22)12-10-18)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,23,24)
InChIKeyLXYGNDSLCCEQQZ-UHFFFAOYSA-N
XLogP4.06
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide (CID 2946110) is N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide is Cc1ccc(S(=O)(=O)N/C(=N/Cc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The InChIKey is LXYGNDSLCCEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-16-7-13-20(14-8-16)27(25,26)24-21(18-9-11-19(22)12-10-18)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,23,24).
What are the key properties of N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide?
N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide has a molecular weight of 382.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-4-fluoro-N-(4-methylphenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 2946110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).