(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide

C20H20F3N3O4S2 — CID 100545988

About (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (PubChem CID 100545988) has the molecular formula C20H20F3N3O4S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
• PubChem CID: 100545988
• Molecular Formula: C20H20F3N3O4S2
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.08
• IUPAC Name: (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21
• InChI: InChI=1S/C20H20F3N3O4S2/c1-4-25-16-9-8-14(11-17(16)31-19(25)28)24-18(27)12(2)26(32(3,29)30)15-7-5-6-13(10-15)20(21,22)23/h5-12H,4H2,1-3H3,(H,24,27)/t12-/m0/s1
• InChIKey: HQJYOKPXSGEYNU-LBPRGKRZSA-N
• XLogP: 3.89
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?

The IUPAC name of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (CID 100545988) is (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.

What is the SMILES notation for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?

The canonical SMILES for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21.

What is the InChIKey of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?

The InChIKey is HQJYOKPXSGEYNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3N3O4S2/c1-4-25-16-9-8-14(11-17(16)31-19(25)28)24-18(27)12(2)26(32(3,29)30)15-7-5-6-13(10-15)20(21,22)23/h5-12H,4H2,1-3H3,(H,24,27)/t12-/m0/s1.

What are the key properties of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide has a molecular weight of 487.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 100545988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).