N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide

C24H30F2N8O4S2 — CID 67051472

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide (PubChem CID 67051472) has the molecular formula C24H30F2N8O4S2 and a molecular weight of 596.69 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide
• PubChem CID: 67051472
• Molecular Formula: C24H30F2N8O4S2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide
• SMILES: COc1cc(NS(=O)(=O)N2CCN(Cc3cc(N4CCOCC4)n[nH]3)CC2)nc(SCc2cccc(F)c2F)n1
• InChI: InChI=1S/C24H30F2N8O4S2/c1-37-22-14-20(27-24(28-22)39-16-17-3-2-4-19(25)23(17)26)31-40(35,36)34-7-5-32(6-8-34)15-18-13-21(30-29-18)33-9-11-38-12-10-33/h2-4,13-14H,5-12,15-16H2,1H3,(H,29,30)(H,27,28,31)
• InChIKey: NWPZDCVGHOAHNQ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 128.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide?

The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide (CID 67051472) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide.

What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide?

The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide is COc1cc(NS(=O)(=O)N2CCN(Cc3cc(N4CCOCC4)n[nH]3)CC2)nc(SCc2cccc(F)c2F)n1.

What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide?

The InChIKey is NWPZDCVGHOAHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N8O4S2/c1-37-22-14-20(27-24(28-22)39-16-17-3-2-4-19(25)23(17)26)31-40(35,36)34-7-5-32(6-8-34)15-18-13-21(30-29-18)33-9-11-38-12-10-33/h2-4,13-14H,5-12,15-16H2,1H3,(H,29,30)(H,27,28,31).

What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide?

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide has a molecular weight of 596.69 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 67051472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).