3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane

C17H16ClF3N6O3S2 — CID 157446243

About 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane

3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane (PubChem CID 157446243) has the molecular formula C17H16ClF3N6O3S2 and a molecular weight of 508.94 g/mol. Its IUPAC name is 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane.

Molecular Properties

• Compound Name: 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
• PubChem CID: 157446243
• Molecular Formula: C17H16ClF3N6O3S2
• Molecular Weight: 508.94 g/mol
• Exact Mass: 508.04
• IUPAC Name: 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
• SMILES: C[C@@H](NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1ncnn1-c1ncc(C(F)(F)F)cn1.S
• InChI: InChI=1S/C17H14ClF3N6O3S.H2S/c1-9(26-15(28)10-3-12(18)5-13(4-10)31(2,29)30)14-24-8-25-27(14)16-22-6-11(7-23-16)17(19,20)21;/h3-9H,1-2H3,(H,26,28);1H2/t9-;/m1./s1
• InChIKey: BSGJHMYYXUPVNG-SBSPUUFOSA-N
• XLogP: 2.74
• TPSA: 119.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.94
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane?

The IUPAC name of 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane (CID 157446243) is 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane.

What is the SMILES notation for 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane?

The canonical SMILES for 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane is C[C@@H](NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1ncnn1-c1ncc(C(F)(F)F)cn1.S.

What is the InChIKey of 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane?

The InChIKey is BSGJHMYYXUPVNG-SBSPUUFOSA-N. The full InChI is InChI=1S/C17H14ClF3N6O3S.H2S/c1-9(26-15(28)10-3-12(18)5-13(4-10)31(2,29)30)14-24-8-25-27(14)16-22-6-11(7-23-16)17(19,20)21;/h3-9H,1-2H3,(H,26,28);1H2/t9-;/m1./s1.

What are the key properties of 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane?

3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane has a molecular weight of 508.94 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane is sourced from PubChem (CID 157446243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).