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

C24H22F2N4O4S2 — CID 168960301

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

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide (PubChem CID 168960301) has the molecular formula C24H22F2N4O4S2 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide
• PubChem CID: 168960301
• Molecular Formula: C24H22F2N4O4S2
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.11
• IUPAC Name: N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide
• SMILES: COc1cccc(CN(C)c2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)c(C)c2)c1O
• InChI: InChI=1S/C24H22F2N4O4S2/c1-14-9-17(30(2)12-16-5-4-6-21(34-3)22(16)31)11-27-23(14)36(32,33)29-24-28-20(13-35-24)15-7-8-18(25)19(26)10-15/h4-11,13,31H,12H2,1-3H3,(H,28,29)
• InChIKey: FCNXIAVHSVYRQG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
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)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide?

The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide (CID 168960301) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide.

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

The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide is COc1cccc(CN(C)c2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)c(C)c2)c1O.

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

The InChIKey is FCNXIAVHSVYRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4S2/c1-14-9-17(30(2)12-16-5-4-6-21(34-3)22(16)31)11-27-23(14)36(32,33)29-24-28-20(13-35-24)15-7-8-18(25)19(26)10-15/h4-11,13,31H,12H2,1-3H3,(H,28,29).

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

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide has a molecular weight of 532.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide is sourced from PubChem (CID 168960301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).