3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C19H22N2O4S2 — CID 100726152

About 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100726152) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100726152
• Molecular Formula: C19H22N2O4S2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.10
• IUPAC Name: 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)COc3ccc(C)cc3)ccc21
• InChI: InChI=1S/C19H22N2O4S2/c1-4-21-17-10-9-16(11-18(17)26-19(21)22)27(23,24)20-14(3)12-25-15-7-5-13(2)6-8-15/h5-11,14,20H,4,12H2,1-3H3/t14-/m0/s1
• InChIKey: FAHFHOWJQQJSMH-AWEZNQCLSA-N
• XLogP: 3.14
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100726152) is 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)COc3ccc(C)cc3)ccc21.

What is the InChIKey of 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is FAHFHOWJQQJSMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-4-21-17-10-9-16(11-18(17)26-19(21)22)27(23,24)20-14(3)12-25-15-7-5-13(2)6-8-15/h5-11,14,20H,4,12H2,1-3H3/t14-/m0/s1.

What are the key properties of 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 406.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100726152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).