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

C18H20N2O4S2 — CID 100720711

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

3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100720711) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100720711
• Molecular Formula: C18H20N2O4S2
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.09
• IUPAC Name: 3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1ccccc1OC[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C
• InChI: InChI=1S/C18H20N2O4S2/c1-12-6-4-5-7-16(12)24-11-13(2)19-26(22,23)14-8-9-15-17(10-14)25-18(21)20(15)3/h4-10,13,19H,11H2,1-3H3/t13-/m0/s1
• InChIKey: XVTSHYZQHXUEKD-ZDUSSCGKSA-N
• XLogP: 2.65
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100720711) is 3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccccc1OC[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C.

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

The InChIKey is XVTSHYZQHXUEKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-12-6-4-5-7-16(12)24-11-13(2)19-26(22,23)14-8-9-15-17(10-14)25-18(21)20(15)3/h4-10,13,19H,11H2,1-3H3/t13-/m0/s1.

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

3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 392.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100720711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).