2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide

C12H9ClF3N3O3S — CID 122539814

IUPAC2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2Cl)o1
InChIInChI=1S/C12H9ClF3N3O3S/c1-5-18-19-11(22-5)17-10(20)6-3-4-7(12(14,15)16)9(8(6)13)23(2)21/h3-4H,1-2H3,(H,17,19,20)
InChIKeyJKFYYVWWNDCNOO-UHFFFAOYSA-N
MW367.74 g/mol
LogP3.04
Rot. Bonds3

About 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide

2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide (PubChem CID 122539814) has the molecular formula C12H9ClF3N3O3S and a molecular weight of 367.74 g/mol. Its IUPAC name is 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide
PubChem CID122539814
Molecular FormulaC12H9ClF3N3O3S
Molecular Weight367.74 g/mol
Exact Mass367.00
IUPAC Name2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2Cl)o1
InChIInChI=1S/C12H9ClF3N3O3S/c1-5-18-19-11(22-5)17-10(20)6-3-4-7(12(14,15)16)9(8(6)13)23(2)21/h3-4H,1-2H3,(H,17,19,20)
InChIKeyJKFYYVWWNDCNOO-UHFFFAOYSA-N
XLogP3.04
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide 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-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide (CID 122539814) is 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide is Cc1nnc(NC(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2Cl)o1.
What is the InChIKey of 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide?
The InChIKey is JKFYYVWWNDCNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O3S/c1-5-18-19-11(22-5)17-10(20)6-3-4-7(12(14,15)16)9(8(6)13)23(2)21/h3-4H,1-2H3,(H,17,19,20).
What are the key properties of 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide?
2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide has a molecular weight of 367.74 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122539814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).