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

C21H26N2O3S2 — CID 100738440

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

N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100738440) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100738440
• Molecular Formula: C21H26N2O3S2
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.14
• IUPAC Name: N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
• SMILES: CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](CC)c3ccc(C)c(C)c3)ccc21
• InChI: InChI=1S/C21H26N2O3S2/c1-5-11-23-19-10-9-17(13-20(19)27-21(23)24)28(25,26)22-18(6-2)16-8-7-14(3)15(4)12-16/h7-10,12-13,18,22H,5-6,11H2,1-4H3/t18-/m0/s1
• InChIKey: PIYDUELHDYDCHE-SFHVURJKSA-N
• XLogP: 4.52
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100738440) is N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](CC)c3ccc(C)c(C)c3)ccc21.

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

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

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

N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 418.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100738440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).