N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide

C28H21F3N4O4S2 — CID 176575423

About N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide

N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide (PubChem CID 176575423) has the molecular formula C28H21F3N4O4S2 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
• PubChem CID: 176575423
• Molecular Formula: C28H21F3N4O4S2
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.10
• IUPAC Name: N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
• SMILES: COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(-c4cccc(F)c4)s3)nc2)c1O
• InChI: InChI=1S/C28H21F3N4O4S2/c1-39-23-7-3-5-18(26(23)36)14-32-20-9-11-24(33-15-20)41(37,38)35-28-34-25(16-8-10-21(30)22(31)13-16)27(40-28)17-4-2-6-19(29)12-17/h2-13,15,32,36H,14H2,1H3,(H,34,35)
• InChIKey: HEYXYMPUGQVFPU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide?

The IUPAC name of N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide (CID 176575423) is N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide.

What is the SMILES notation for N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide?

The canonical SMILES for N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(-c4cccc(F)c4)s3)nc2)c1O.

What is the InChIKey of N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide?

The InChIKey is HEYXYMPUGQVFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O4S2/c1-39-23-7-3-5-18(26(23)36)14-32-20-9-11-24(33-15-20)41(37,38)35-28-34-25(16-8-10-21(30)22(31)13-16)27(40-28)17-4-2-6-19(29)12-17/h2-13,15,32,36H,14H2,1H3,(H,34,35).

What are the key properties of N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide?

N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide has a molecular weight of 598.63 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide is sourced from PubChem (CID 176575423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).