4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline

C18H13F5N2O2S2 — CID 133428215

IUPAC4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline
SMILESO=S(=O)(c1ccc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(F)F
InChIInChI=1S/C18H13F5N2O2S2/c19-17(20)29(26,27)15-7-5-13(6-8-15)24-9-14-10-28-16(25-14)11-1-3-12(4-2-11)18(21,22)23/h1-8,10,17,24H,9H2
InChIKeyWEEDOBCMDLWHNR-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.44
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline

4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline (PubChem CID 133428215) has the molecular formula C18H13F5N2O2S2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline
PubChem CID133428215
Molecular FormulaC18H13F5N2O2S2
Molecular Weight448.44 g/mol
Exact Mass448.03
IUPAC Name4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline
SMILESO=S(=O)(c1ccc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(F)F
InChIInChI=1S/C18H13F5N2O2S2/c19-17(20)29(26,27)15-7-5-13(6-8-15)24-9-14-10-28-16(25-14)11-1-3-12(4-2-11)18(21,22)23/h1-8,10,17,24H,9H2
InChIKeyWEEDOBCMDLWHNR-UHFFFAOYSA-N
XLogP5.44
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline 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 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline (CID 133428215) is 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline is O=S(=O)(c1ccc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline?
The InChIKey is WEEDOBCMDLWHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O2S2/c19-17(20)29(26,27)15-7-5-13(6-8-15)24-9-14-10-28-16(25-14)11-1-3-12(4-2-11)18(21,22)23/h1-8,10,17,24H,9H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline?
4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline has a molecular weight of 448.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline is sourced from PubChem (CID 133428215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).