N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide

C17H15F3N4O2S2 — CID 2799877

IUPACN,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C17H15F3N4O2S2/c1-23(2)11-21-28(25,26)13-7-5-12(6-8-13)24-14(15-4-3-9-27-15)10-16(22-24)17(18,19)20/h3-11H,1-2H3
InChIKeyAOWOVVLXNAAFIU-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.90
Rot. Bonds5

About N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide

N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide (PubChem CID 2799877) has the molecular formula C17H15F3N4O2S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide
PubChem CID2799877
Molecular FormulaC17H15F3N4O2S2
Molecular Weight428.46 g/mol
Exact Mass428.06
IUPAC NameN,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C17H15F3N4O2S2/c1-23(2)11-21-28(25,26)13-7-5-12(6-8-13)24-14(15-4-3-9-27-15)10-16(22-24)17(18,19)20/h3-11H,1-2H3
InChIKeyAOWOVVLXNAAFIU-UHFFFAOYSA-N
XLogP3.90
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide?
The IUPAC name of N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide (CID 2799877) is N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide is CN(C)C=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.
What is the InChIKey of N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide?
The InChIKey is AOWOVVLXNAAFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S2/c1-23(2)11-21-28(25,26)13-7-5-12(6-8-13)24-14(15-4-3-9-27-15)10-16(22-24)17(18,19)20/h3-11H,1-2H3.
What are the key properties of N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide?
N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide has a molecular weight of 428.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide is sourced from PubChem (CID 2799877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).