N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C21H14ClF3N4O3S2 — CID 51354880

About N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354880) has the molecular formula C21H14ClF3N4O3S2 and a molecular weight of 526.95 g/mol. Its IUPAC name is N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 51354880
• Molecular Formula: C21H14ClF3N4O3S2
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.01
• IUPAC Name: N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)cc2s1
• InChI: InChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-7-2-12(9-18(16)33-20)13-8-17(19(22)26-10-13)29-34(31,32)15-5-3-14(4-6-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30)
• InChIKey: AIYCRHJZMXDRDI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 51354880) is N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)cc2s1.

What is the InChIKey of N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is AIYCRHJZMXDRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-7-2-12(9-18(16)33-20)13-8-17(19(22)26-10-13)29-34(31,32)15-5-3-14(4-6-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30).

What are the key properties of N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?

N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 526.95 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).