N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid

C26H22ClF3N4O7S2 — CID 87176939

About N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid

N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87176939) has the molecular formula C26H22ClF3N4O7S2 and a molecular weight of 659.06 g/mol. Its IUPAC name is N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87176939
• Molecular Formula: C26H22ClF3N4O7S2
• Molecular Weight: 659.06 g/mol
• Exact Mass: 658.06
• IUPAC Name: N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(Oc2ccc(S(=O)(=O)Nc3cc(-c4sc(NC(C)=O)nc4C)cnc3Cl)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H21ClN4O5S2.C2HF3O2/c1-14-22(35-24(27-14)28-15(2)30)16-12-21(23(25)26-13-16)29-36(31,32)20-10-8-19(9-11-20)34-18-6-4-17(33-3)5-7-18;3-2(4,5)1(6)7/h4-13,29H,1-3H3,(H,27,28,30);(H,6,7)
• InChIKey: CXUFAYBVDJBROT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 156.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.06
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 87176939) is N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid is COc1ccc(Oc2ccc(S(=O)(=O)Nc3cc(-c4sc(NC(C)=O)nc4C)cnc3Cl)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is CXUFAYBVDJBROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5S2.C2HF3O2/c1-14-22(35-24(27-14)28-15(2)30)16-12-21(23(25)26-13-16)29-36(31,32)20-10-8-19(9-11-20)34-18-6-4-17(33-3)5-7-18;3-2(4,5)1(6)7/h4-13,29H,1-3H3,(H,27,28,30);(H,6,7).

What are the key properties of N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?

N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 659.06 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87176939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).