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

C21H26N2O3S2 — CID 100733423

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

N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100733423) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100733423
• Molecular Formula: C21H26N2O3S2
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.14
• IUPAC Name: N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
• SMILES: CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc(C)cc1C
• InChI: InChI=1S/C21H26N2O3S2/c1-6-18(17-9-7-14(4)11-15(17)5)22-28(25,26)16-8-10-19-20(12-16)27-21(24)23(19)13(2)3/h7-13,18,22H,6H2,1-5H3/t18-/m0/s1
• InChIKey: CMGPMBVUJAUIDL-SFHVURJKSA-N
• XLogP: 4.69
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100733423) is N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc(C)cc1C.

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

The InChIKey is CMGPMBVUJAUIDL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-6-18(17-9-7-14(4)11-15(17)5)22-28(25,26)16-8-10-19-20(12-16)27-21(24)23(19)13(2)3/h7-13,18,22H,6H2,1-5H3/t18-/m0/s1.

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

N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 418.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100733423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).