2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

C30H28F2N4O3S2 — CID 155537092

About 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 155537092) has the molecular formula C30H28F2N4O3S2 and a molecular weight of 594.71 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 155537092
• Molecular Formula: C30H28F2N4O3S2
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.16
• IUPAC Name: 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: O=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCN1CCCCC1
• InChI: InChI=1S/C30H28F2N4O3S2/c31-23-5-9-29(26(32)16-23)41(38,39)34-24-15-21(17-33-18-24)28-8-7-27(40-28)20-4-6-25-22(14-20)19-36(30(25)37)13-12-35-10-2-1-3-11-35/h4-9,14-18,34H,1-3,10-13,19H2
• InChIKey: LPLNWOWXFYUPNA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (CID 155537092) is 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is O=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCN1CCCCC1.

What is the InChIKey of 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is LPLNWOWXFYUPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3S2/c31-23-5-9-29(26(32)16-23)41(38,39)34-24-15-21(17-33-18-24)28-8-7-27(40-28)20-4-6-25-22(14-20)19-36(30(25)37)13-12-35-10-2-1-3-11-35/h4-9,14-18,34H,1-3,10-13,19H2.

What are the key properties of 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 594.71 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 155537092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).