N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide

C21H28N6O5S3 — CID 56612445

About N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide

N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide (PubChem CID 56612445) has the molecular formula C21H28N6O5S3 and a molecular weight of 540.69 g/mol. Its IUPAC name is N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
• PubChem CID: 56612445
• Molecular Formula: C21H28N6O5S3
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N(c1ccc2c(=O)n(CCCCN3CCN(c4ncccn4)CC3)sc2c1)S(C)(=O)=O
• InChI: InChI=1S/C21H28N6O5S3/c1-34(29,30)27(35(2,31)32)17-6-7-18-19(16-17)33-26(20(18)28)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h5-9,16H,3-4,10-15H2,1-2H3
• InChIKey: KPIAYBBTRWQUHR-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 125.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?

The IUPAC name of N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide (CID 56612445) is N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide.

What is the SMILES notation for N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?

The canonical SMILES for N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide is CS(=O)(=O)N(c1ccc2c(=O)n(CCCCN3CCN(c4ncccn4)CC3)sc2c1)S(C)(=O)=O.

What is the InChIKey of N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?

The InChIKey is KPIAYBBTRWQUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O5S3/c1-34(29,30)27(35(2,31)32)17-6-7-18-19(16-17)33-26(20(18)28)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h5-9,16H,3-4,10-15H2,1-2H3.

What are the key properties of N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?

N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide has a molecular weight of 540.69 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide is sourced from PubChem (CID 56612445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).