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

C21H26N2O3S2 — CID 133207594

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

N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 133207594) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 133207594
• Molecular Formula: C21H26N2O3S2
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.14
• IUPAC Name: N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
• SMILES: CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C21H26N2O3S2/c1-6-18(16-8-7-14(4)15(5)11-16)22-28(25,26)17-9-10-19-20(12-17)27-21(24)23(19)13(2)3/h7-13,18,22H,6H2,1-5H3
• InChIKey: ZNOJMWVSPUERLS-UHFFFAOYSA-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-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 133207594) is N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

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

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

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

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

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

N-[1-(3,4-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-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133207594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).