N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

C28H26F2N4O4S — CID 67505005

About N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 67505005) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
• PubChem CID: 67505005
• Molecular Formula: C28H26F2N4O4S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
• SMILES: COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1
• InChI: InChI=1S/C28H26F2N4O4S/c1-38-25-17-22(32-39(36,37)26-6-2-4-19-5-3-11-31-27(19)26)9-10-23(25)28(35)34-14-12-33(13-15-34)18-20-7-8-21(29)16-24(20)30/h2-11,16-17,32H,12-15,18H2,1H3
• InChIKey: JSWPGFIMXABQKM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 67505005) is N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1.

What is the InChIKey of N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?

The InChIKey is JSWPGFIMXABQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-38-25-17-22(32-39(36,37)26-6-2-4-19-5-3-11-31-27(19)26)9-10-23(25)28(35)34-14-12-33(13-15-34)18-20-7-8-21(29)16-24(20)30/h2-11,16-17,32H,12-15,18H2,1H3.

What are the key properties of N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?

N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 552.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 67505005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).