4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide

C29H35F2N5O3S — CID 123314533

About 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide

4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 123314533) has the molecular formula C29H35F2N5O3S and a molecular weight of 571.69 g/mol. Its IUPAC name is 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide
• PubChem CID: 123314533
• Molecular Formula: C29H35F2N5O3S
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.24
• IUPAC Name: 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(CN2CCC(c3[nH]ncc3CCCC(=O)N3CC(c4ccccc4)C(F)(F)C3)CC2)cc1
• InChI: InChI=1S/C29H35F2N5O3S/c30-29(31)20-36(19-26(29)22-5-2-1-3-6-22)27(37)8-4-7-24-17-33-34-28(24)23-13-15-35(16-14-23)18-21-9-11-25(12-10-21)40(32,38)39/h1-3,5-6,9-12,17,23,26H,4,7-8,13-16,18-20H2,(H,33,34)(H2,32,38,39)
• InChIKey: FVXDEZDFOCPJFK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide (CID 123314533) is 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2CCC(c3[nH]ncc3CCCC(=O)N3CC(c4ccccc4)C(F)(F)C3)CC2)cc1.

What is the InChIKey of 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide?

The InChIKey is FVXDEZDFOCPJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O3S/c30-29(31)20-36(19-26(29)22-5-2-1-3-6-22)27(37)8-4-7-24-17-33-34-28(24)23-13-15-35(16-14-23)18-21-9-11-25(12-10-21)40(32,38)39/h1-3,5-6,9-12,17,23,26H,4,7-8,13-16,18-20H2,(H,33,34)(H2,32,38,39).

What are the key properties of 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide?

4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 571.69 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[4-(3,3-difluoro-4-phenylpyrrolidin-1-yl)-4-oxobutyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 123314533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).