N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide

C20H27F2N5O4S2 — CID 59558846

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide (PubChem CID 59558846) has the molecular formula C20H27F2N5O4S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide
• PubChem CID: 59558846
• Molecular Formula: C20H27F2N5O4S2
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.15
• IUPAC Name: N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide
• SMILES: CCN1CCN(S(=O)(=O)Nc2cc(O[C@H](C)CO)nc(SCc3cccc(F)c3F)n2)CC1
• InChI: InChI=1S/C20H27F2N5O4S2/c1-3-26-7-9-27(10-8-26)33(29,30)25-17-11-18(31-14(2)12-28)24-20(23-17)32-13-15-5-4-6-16(21)19(15)22/h4-6,11,14,28H,3,7-10,12-13H2,1-2H3,(H,23,24,25)/t14-/m1/s1
• InChIKey: NCMIOSVYCJXYFH-CQSZACIVSA-N
• XLogP: 2.10
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide?

The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide (CID 59558846) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide.

What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide?

The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide is CCN1CCN(S(=O)(=O)Nc2cc(O[C@H](C)CO)nc(SCc3cccc(F)c3F)n2)CC1.

What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide?

The InChIKey is NCMIOSVYCJXYFH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27F2N5O4S2/c1-3-26-7-9-27(10-8-26)33(29,30)25-17-11-18(31-14(2)12-28)24-20(23-17)32-13-15-5-4-6-16(21)19(15)22/h4-6,11,14,28H,3,7-10,12-13H2,1-2H3,(H,23,24,25)/t14-/m1/s1.

What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide?

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide has a molecular weight of 503.60 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide is sourced from PubChem (CID 59558846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).