N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

C23H26F2N4O4S2 — CID 89238853

About N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (PubChem CID 89238853) has the molecular formula C23H26F2N4O4S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
• PubChem CID: 89238853
• Molecular Formula: C23H26F2N4O4S2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
• SMILES: C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCCN3CCC(F)(F)CC3)cc1)C2
• InChI: InChI=1S/C23H26F2N4O4S2/c1-2-20(30)27-21-13-17-14-29(15-19(17)34-21)35(32,33)18-5-3-16(4-6-18)22(31)26-9-12-28-10-7-23(24,25)8-11-28/h2-6,13H,1,7-12,14-15H2,(H,26,31)(H,27,30)
• InChIKey: YNGBIASJBDUUCT-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?

The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (CID 89238853) is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.

What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?

The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCCN3CCC(F)(F)CC3)cc1)C2.

What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?

The InChIKey is YNGBIASJBDUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4S2/c1-2-20(30)27-21-13-17-14-29(15-19(17)34-21)35(32,33)18-5-3-16(4-6-18)22(31)26-9-12-28-10-7-23(24,25)8-11-28/h2-6,13H,1,7-12,14-15H2,(H,26,31)(H,27,30).

What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide has a molecular weight of 524.62 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89238853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).