N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H26F2N4O3S — CID 57410689

About N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57410689) has the molecular formula C28H26F2N4O3S and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 57410689
• Molecular Formula: C28H26F2N4O3S
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: C[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
• InChI: InChI=1S/C28H26F2N4O3S/c1-19-17-33(18-20-14-23(29)16-24(30)15-20)12-13-34(19)28(35)22-7-9-25(10-8-22)32-38(36,37)26-6-2-4-21-5-3-11-31-27(21)26/h2-11,14-16,19,32H,12-13,17-18H2,1H3/t19-/m0/s1
• InChIKey: PDLHRKLHUXASSF-IBGZPJMESA-N
• XLogP: 4.66
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57410689) is N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.

What is the InChIKey of N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is PDLHRKLHUXASSF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26F2N4O3S/c1-19-17-33(18-20-14-23(29)16-24(30)15-20)12-13-34(19)28(35)22-7-9-25(10-8-22)32-38(36,37)26-6-2-4-21-5-3-11-31-27(21)26/h2-11,14-16,19,32H,12-13,17-18H2,1H3/t19-/m0/s1.

What are the key properties of N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 536.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).