(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C21H25N3O5S2 — CID 100548035

About (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 100548035) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
• PubChem CID: 100548035
• Molecular Formula: C21H25N3O5S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.12
• IUPAC Name: (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
• SMILES: CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC
• InChI: InChI=1S/C21H25N3O5S2/c1-5-18(29-16-10-8-15(9-11-16)23(3)31(4,27)28)20(25)22-14-7-12-17-19(13-14)30-21(26)24(17)6-2/h7-13,18H,5-6H2,1-4H3,(H,22,25)/t18-/m0/s1
• InChIKey: TXMCSIRJFONEHZ-SFHVURJKSA-N
• XLogP: 3.27
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?

The IUPAC name of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 100548035) is (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

What is the SMILES notation for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?

The canonical SMILES for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC.

What is the InChIKey of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?

The InChIKey is TXMCSIRJFONEHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-5-18(29-16-10-8-15(9-11-16)23(3)31(4,27)28)20(25)22-14-7-12-17-19(13-14)30-21(26)24(17)6-2/h7-13,18H,5-6H2,1-4H3,(H,22,25)/t18-/m0/s1.

What are the key properties of (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 463.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 100548035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).