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

C30H30F2N4O3S — CID 70978566

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

N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 70978566) has the molecular formula C30H30F2N4O3S and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 70978566
• Molecular Formula: C30H30F2N4O3S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: CC[C@H]1CN(CCc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
• InChI: InChI=1S/C30H30F2N4O3S/c1-2-27-20-35(14-12-21-17-24(31)19-25(32)18-21)15-16-36(27)30(37)23-8-10-26(11-9-23)34-40(38,39)28-7-3-5-22-6-4-13-33-29(22)28/h3-11,13,17-19,27,34H,2,12,14-16,20H2,1H3/t27-/m0/s1
• InChIKey: QRJPVUNQNLZVFI-MHZLTWQESA-N
• XLogP: 5.09
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 70978566) is N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

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

The canonical SMILES for N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC[C@H]1CN(CCc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.

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

The InChIKey is QRJPVUNQNLZVFI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30F2N4O3S/c1-2-27-20-35(14-12-21-17-24(31)19-25(32)18-21)15-16-36(27)30(37)23-8-10-26(11-9-23)34-40(38,39)28-7-3-5-22-6-4-13-33-29(22)28/h3-11,13,17-19,27,34H,2,12,14-16,20H2,1H3/t27-/m0/s1.

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

N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 564.66 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-4-[2-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 70978566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).