2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid

C28H41N5O4S — CID 118213452

About 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid

2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid (PubChem CID 118213452) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid.

Molecular Properties

• Compound Name: 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid
• PubChem CID: 118213452
• Molecular Formula: C28H41N5O4S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.29
• IUPAC Name: 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid
• SMILES: CCc1c(C(=O)N2CCOCC2)nn([C@H]2CCCN(CCN3CCCCC3)C2)c1-c1ccccc1S(=O)O
• InChI: InChI=1S/C28H41N5O4S/c1-2-23-26(28(34)32-17-19-37-20-18-32)29-33(27(23)24-10-4-5-11-25(24)38(35)36)22-9-8-14-31(21-22)16-15-30-12-6-3-7-13-30/h4-5,10-11,22H,2-3,6-9,12-21H2,1H3,(H,35,36)/t22-/m0/s1
• InChIKey: YPNRDMBUQLMQHK-QFIPXVFZSA-N
• XLogP: 3.29
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid?

The IUPAC name of 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid (CID 118213452) is 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid.

What is the SMILES notation for 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid?

The canonical SMILES for 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid is CCc1c(C(=O)N2CCOCC2)nn([C@H]2CCCN(CCN3CCCCC3)C2)c1-c1ccccc1S(=O)O.

What is the InChIKey of 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid?

The InChIKey is YPNRDMBUQLMQHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-2-23-26(28(34)32-17-19-37-20-18-32)29-33(27(23)24-10-4-5-11-25(24)38(35)36)22-9-8-14-31(21-22)16-15-30-12-6-3-7-13-30/h4-5,10-11,22H,2-3,6-9,12-21H2,1H3,(H,35,36)/t22-/m0/s1.

What are the key properties of 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid?

2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid has a molecular weight of 543.73 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-ethyl-3-(morpholine-4-carbonyl)-1-[(3S)-1-(2-piperidin-1-ylethyl)piperidin-3-yl]pyrazol-5-yl]benzenesulfinic acid is sourced from PubChem (CID 118213452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).