N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide

C14H11F3N2O2S — CID 2136050

IUPACN'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide
SMILESO=S(=O)(N=C(Nc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H11F3N2O2S/c15-14(16,17)13(18-11-7-3-1-4-8-11)19-22(20,21)12-9-5-2-6-10-12/h1-10H,(H,18,19)
InChIKeyVXSSBJOUVMZHOK-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.45
Rot. Bonds3

About N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide

N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide (PubChem CID 2136050) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide
PubChem CID2136050
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC NameN'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide
SMILESO=S(=O)(N=C(Nc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H11F3N2O2S/c15-14(16,17)13(18-11-7-3-1-4-8-11)19-22(20,21)12-9-5-2-6-10-12/h1-10H,(H,18,19)
InChIKeyVXSSBJOUVMZHOK-UHFFFAOYSA-N
XLogP3.45
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
CID 56625383
N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177
1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea
CID 2803774
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
N'-(benzenesulfonyl)-N-(4-iodophenyl)benzenecarboximidamide
CID 4704503
N-[4-(benzenesulfonyl)phenyl]-2,2,2-trifluoroacetamide
CID 131852564
methyl N'-(benzenesulfonyl)-N-(4-chlorophenyl)carbamimidothioate
CID 10712227
methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate
CID 19855089
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea
CID 4023336
2-chloro-N'-(4-chlorophenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 3445259
2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide
CID 3094824
2-(benzenesulfonyl)-1-pyridin-3-ylguanidine
CID 18770578

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide?
The IUPAC name of N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide (CID 2136050) is N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide?
The canonical SMILES for N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide is O=S(=O)(N=C(Nc1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide?
The InChIKey is VXSSBJOUVMZHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c15-14(16,17)13(18-11-7-3-1-4-8-11)19-22(20,21)12-9-5-2-6-10-12/h1-10H,(H,18,19).
What are the key properties of N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide?
N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide has a molecular weight of 328.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide is sourced from PubChem (CID 2136050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).