N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H14F3N3O2S4 — CID 2799878

IUPACN-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCSC(=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)SC
InChIInChI=1S/C17H14F3N3O2S4/c1-26-16(27-2)22-29(24,25)12-7-5-11(6-8-12)23-13(14-4-3-9-28-14)10-15(21-23)17(18,19)20/h3-10H,1-2H3
InChIKeyYVJYZHMWYKWGSP-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.39
Rot. Bonds4

About N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 2799878) has the molecular formula C17H14F3N3O2S4 and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID2799878
Molecular FormulaC17H14F3N3O2S4
Molecular Weight477.58 g/mol
Exact Mass476.99
IUPAC NameN-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCSC(=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)SC
InChIInChI=1S/C17H14F3N3O2S4/c1-26-16(27-2)22-29(24,25)12-7-5-11(6-8-12)23-13(14-4-3-9-28-14)10-15(21-23)17(18,19)20/h3-10H,1-2H3
InChIKeyYVJYZHMWYKWGSP-UHFFFAOYSA-N
XLogP5.39
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 2799878) is N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CSC(=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)SC.
What is the InChIKey of N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is YVJYZHMWYKWGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S4/c1-26-16(27-2)22-29(24,25)12-7-5-11(6-8-12)23-13(14-4-3-9-28-14)10-15(21-23)17(18,19)20/h3-10H,1-2H3.
What are the key properties of N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 477.58 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 2799878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).