2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine

C25H21F3N4O2S2 — CID 134227722

IUPAC2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine
SMILESCc1ccc(-c2ncc(C/N=C(\N)NS(=O)(=O)c3cccs3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H21F3N4O2S2/c1-16-4-6-19(7-5-16)23-21(18-8-10-20(11-9-18)25(26,27)28)13-17(14-30-23)15-31-24(29)32-36(33,34)22-3-2-12-35-22/h2-14H,15H2,1H3,(H3,29,31,32)
InChIKeyLZHMQYPEFXBMEP-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.60
Rot. Bonds6

About 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine

2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine (PubChem CID 134227722) has the molecular formula C25H21F3N4O2S2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine.

Molecular Properties

Compound Name2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine
PubChem CID134227722
Molecular FormulaC25H21F3N4O2S2
Molecular Weight530.60 g/mol
Exact Mass530.11
IUPAC Name2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine
SMILESCc1ccc(-c2ncc(C/N=C(\N)NS(=O)(=O)c3cccs3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H21F3N4O2S2/c1-16-4-6-19(7-5-16)23-21(18-8-10-20(11-9-18)25(26,27)28)13-17(14-30-23)15-31-24(29)32-36(33,34)22-3-2-12-35-22/h2-14H,15H2,1H3,(H3,29,31,32)
InChIKeyLZHMQYPEFXBMEP-UHFFFAOYSA-N
XLogP5.60
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine?
The IUPAC name of 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine (CID 134227722) is 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine.
What is the SMILES notation for 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine?
The canonical SMILES for 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine is Cc1ccc(-c2ncc(C/N=C(\N)NS(=O)(=O)c3cccs3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine?
The InChIKey is LZHMQYPEFXBMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S2/c1-16-4-6-19(7-5-16)23-21(18-8-10-20(11-9-18)25(26,27)28)13-17(14-30-23)15-31-24(29)32-36(33,34)22-3-2-12-35-22/h2-14H,15H2,1H3,(H3,29,31,32).
What are the key properties of 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine?
2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine has a molecular weight of 530.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1-thiophen-2-ylsulfonylguanidine is sourced from PubChem (CID 134227722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).