N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

C28H26F4N4O3S2 — CID 86704195

About N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (PubChem CID 86704195) has the molecular formula C28H26F4N4O3S2 and a molecular weight of 606.67 g/mol. Its IUPAC name is N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
• PubChem CID: 86704195
• Molecular Formula: C28H26F4N4O3S2
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.14
• IUPAC Name: N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
• SMILES: COCN(c1ccc(F)c(-c2nc(NC3CCCCC3)sc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C28H26F4N4O3S2/c1-39-16-36(41(37,38)23-15-18(29)7-8-20(23)30)22-10-9-21(31)24(25(22)32)26-27(17-11-13-33-14-12-17)40-28(35-26)34-19-5-3-2-4-6-19/h7-15,19H,2-6,16H2,1H3,(H,34,35)
• InChIKey: VVMFUDIJBJIPNK-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?

The IUPAC name of N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (CID 86704195) is N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.

What is the SMILES notation for N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?

The canonical SMILES for N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is COCN(c1ccc(F)c(-c2nc(NC3CCCCC3)sc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F.

What is the InChIKey of N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?

The InChIKey is VVMFUDIJBJIPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3S2/c1-39-16-36(41(37,38)23-15-18(29)7-8-20(23)30)22-10-9-21(31)24(25(22)32)26-27(17-11-13-33-14-12-17)40-28(35-26)34-19-5-3-2-4-6-19/h7-15,19H,2-6,16H2,1H3,(H,34,35).

What are the key properties of N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?

N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 606.67 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(cyclohexylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 86704195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).