N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide

C24H21ClN4O4S2 — CID 87177165

About N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide

N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 87177165) has the molecular formula C24H21ClN4O4S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 87177165
• Molecular Formula: C24H21ClN4O4S2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.07
• IUPAC Name: N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)Nc2nc(C)c(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)s2)cc1
• InChI: InChI=1S/C24H21ClN4O4S2/c1-15-22(34-24(27-15)28-21(30)12-16-8-10-18(33-2)11-9-16)17-13-20(23(25)26-14-17)29-35(31,32)19-6-4-3-5-7-19/h3-11,13-14,29H,12H2,1-2H3,(H,27,28,30)
• InChIKey: TVGLAQILSVZVQM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide (CID 87177165) is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nc(C)c(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)s2)cc1.

What is the InChIKey of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is TVGLAQILSVZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S2/c1-15-22(34-24(27-15)28-21(30)12-16-8-10-18(33-2)11-9-16)17-13-20(23(25)26-14-17)29-35(31,32)19-6-4-3-5-7-19/h3-11,13-14,29H,12H2,1-2H3,(H,27,28,30).

What are the key properties of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide?

N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 529.04 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 87177165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).