2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

C31H40ClN3O5S — CID 87775867

About 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide (PubChem CID 87775867) has the molecular formula C31H40ClN3O5S and a molecular weight of 602.20 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide.

Molecular Properties

• Compound Name: 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
• PubChem CID: 87775867
• Molecular Formula: C31H40ClN3O5S
• Molecular Weight: 602.20 g/mol
• Exact Mass: 601.24
• IUPAC Name: 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
• SMILES: CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.NCCS(=O)(=O)O
• InChI: InChI=1S/C29H33ClN2O2.C2H7NO3S/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;3-1-2-7(4,5)6/h3-16,34H,17-22H2,1-2H3;1-3H2,(H,4,5,6)
• InChIKey: LJYQQDPZOGQQQM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 124.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.20
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?

The IUPAC name of 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide (CID 87775867) is 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide.

What is the SMILES notation for 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?

The canonical SMILES for 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide is CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.NCCS(=O)(=O)O.

What is the InChIKey of 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?

The InChIKey is LJYQQDPZOGQQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2.C2H7NO3S/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;3-1-2-7(4,5)6/h3-16,34H,17-22H2,1-2H3;1-3H2,(H,4,5,6).

What are the key properties of 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?

2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide has a molecular weight of 602.20 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide is sourced from PubChem (CID 87775867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).