N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide

C21H17F3N2O3S — CID 2950272

IUPACN'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide
SMILESCc1ccccc1S(=O)(=O)N=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H17F3N2O3S/c1-15-7-5-6-10-19(15)30(27,28)26-20(16-8-3-2-4-9-16)25-17-11-13-18(14-12-17)29-21(22,23)24/h2-14H,1H3,(H,25,26)
InChIKeyBBUCUPOEXUDFOO-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.14
Rot. Bonds5

About N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide

N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide (PubChem CID 2950272) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide
PubChem CID2950272
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC NameN'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide
SMILESCc1ccccc1S(=O)(=O)N=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H17F3N2O3S/c1-15-7-5-6-10-19(15)30(27,28)26-20(16-8-3-2-4-9-16)25-17-11-13-18(14-12-17)29-21(22,23)24/h2-14H,1H3,(H,25,26)
InChIKeyBBUCUPOEXUDFOO-UHFFFAOYSA-N
XLogP5.14
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.14
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'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide?
The IUPAC name of N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide (CID 2950272) is N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide?
The canonical SMILES for N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide is Cc1ccccc1S(=O)(=O)N=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide?
The InChIKey is BBUCUPOEXUDFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-15-7-5-6-10-19(15)30(27,28)26-20(16-8-3-2-4-9-16)25-17-11-13-18(14-12-17)29-21(22,23)24/h2-14H,1H3,(H,25,26).
What are the key properties of N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide?
N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide has a molecular weight of 434.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide is sourced from PubChem (CID 2950272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).