(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C22H27N3O4S2 — CID 100546302

About (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100546302) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
• PubChem CID: 100546302
• Molecular Formula: C22H27N3O4S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.14
• IUPAC Name: (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
• SMILES: CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(C)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C22H27N3O4S2/c1-6-17(25(31(5,28)29)19-12-14(3)8-9-15(19)4)21(26)23-16-10-11-18-20(13-16)30-22(27)24(18)7-2/h8-13,17H,6-7H2,1-5H3,(H,23,26)/t17-/m0/s1
• InChIKey: FGSQNAZXSGRDRJ-KRWDZBQOSA-N
• XLogP: 3.88
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100546302) is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

What is the SMILES notation for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The canonical SMILES for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(C)ccc1C)S(C)(=O)=O.

What is the InChIKey of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The InChIKey is FGSQNAZXSGRDRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-6-17(25(31(5,28)29)19-12-14(3)8-9-15(19)4)21(26)23-16-10-11-18-20(13-16)30-22(27)24(18)7-2/h8-13,17H,6-7H2,1-5H3,(H,23,26)/t17-/m0/s1.

What are the key properties of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 461.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100546302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).