5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine

C24H32ClN3O5S — CID 175474656

About 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine

5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine (PubChem CID 175474656) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine.

Molecular Properties

• Compound Name: 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine
• PubChem CID: 175474656
• Molecular Formula: C24H32ClN3O5S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.18
• IUPAC Name: 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine
• SMILES: CC(C)Oc1ccc(N(S(=O)O)C2(c3ccc(Cl)cc3)CCN(C(=O)OC(C)(C)C)CC2)cn1
• InChI: InChI=1S/C24H32ClN3O5S/c1-17(2)32-21-11-10-20(16-26-21)28(34(30)31)24(18-6-8-19(25)9-7-18)12-14-27(15-13-24)22(29)33-23(3,4)5/h6-11,16-17H,12-15H2,1-5H3,(H,30,31)
• InChIKey: NTJASZUMPZEWFB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine?

The IUPAC name of 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine (CID 175474656) is 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine.

What is the SMILES notation for 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine?

The canonical SMILES for 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine is CC(C)Oc1ccc(N(S(=O)O)C2(c3ccc(Cl)cc3)CCN(C(=O)OC(C)(C)C)CC2)cn1.

What is the InChIKey of 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine?

The InChIKey is NTJASZUMPZEWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c1-17(2)32-21-11-10-20(16-26-21)28(34(30)31)24(18-6-8-19(25)9-7-18)12-14-27(15-13-24)22(29)33-23(3,4)5/h6-11,16-17H,12-15H2,1-5H3,(H,30,31).

What are the key properties of 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine?

5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine has a molecular weight of 510.06 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine is sourced from PubChem (CID 175474656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).