N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C25H25F2N3O4S — CID 90419129

About N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90419129) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 90419129
• Molecular Formula: C25H25F2N3O4S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CC2CC2(F)F)CC1
• InChI: InChI=1S/C25H25F2N3O4S/c26-25(27)16-19(25)15-24(32)10-13-30(14-11-24)23(31)18-6-8-20(9-7-18)29-35(33,34)21-5-1-3-17-4-2-12-28-22(17)21/h1-9,12,19,29,32H,10-11,13-16H2
• InChIKey: AFQXYFLJXZZBCV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90419129) is N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CC2CC2(F)F)CC1.

What is the InChIKey of N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is AFQXYFLJXZZBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c26-25(27)16-19(25)15-24(32)10-13-30(14-11-24)23(31)18-6-8-20(9-7-18)29-35(33,34)21-5-1-3-17-4-2-12-28-22(17)21/h1-9,12,19,29,32H,10-11,13-16H2.

What are the key properties of N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 501.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90419129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).