N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide

C27H36N4O2S — CID 155107723

About N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide

N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (PubChem CID 155107723) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 155107723
• Molecular Formula: C27H36N4O2S
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.26
• IUPAC Name: N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1cccc(C2CCN(CC3=CC(CCCc4ccccn4)C=N3)CC2)c1
• InChI: InChI=1S/C27H36N4O2S/c1-21(2)34(32,33)30-26-11-6-8-24(18-26)23-12-15-31(16-13-23)20-27-17-22(19-29-27)7-5-10-25-9-3-4-14-28-25/h3-4,6,8-9,11,14,17-19,21-23,30H,5,7,10,12-13,15-16,20H2,1-2H3
• InChIKey: JKOSKZDKFJRSAP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (CID 155107723) is N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?

The canonical SMILES for N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(C2CCN(CC3=CC(CCCc4ccccn4)C=N3)CC2)c1.

What is the InChIKey of N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?

The InChIKey is JKOSKZDKFJRSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-21(2)34(32,33)30-26-11-6-8-24(18-26)23-12-15-31(16-13-23)20-27-17-22(19-29-27)7-5-10-25-9-3-4-14-28-25/h3-4,6,8-9,11,14,17-19,21-23,30H,5,7,10,12-13,15-16,20H2,1-2H3.

What are the key properties of N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?

N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide has a molecular weight of 480.68 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[3-(3-pyridin-2-ylpropyl)-3H-pyrrol-5-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 155107723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).