N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide

C29H41BrN2O6S — CID 87782217

About N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide

N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 87782217) has the molecular formula C29H41BrN2O6S and a molecular weight of 625.63 g/mol. Its IUPAC name is N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 87782217
• Molecular Formula: C29H41BrN2O6S
• Molecular Weight: 625.63 g/mol
• Exact Mass: 624.19
• IUPAC Name: N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)CC(C)C)c(C)c1C
• InChI: InChI=1S/C29H41BrN2O6S/c1-20(2)18-32(39(35,36)28-21(3)17-26(37-6)22(4)23(28)5)15-16-38-19-27(33)31-13-11-29(34,12-14-31)24-7-9-25(30)10-8-24/h7-10,17,20,34H,11-16,18-19H2,1-6H3
• InChIKey: QRKFDUSIWYVPQM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide (CID 87782217) is N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?

The canonical SMILES for N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)CC(C)C)c(C)c1C.

What is the InChIKey of N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?

The InChIKey is QRKFDUSIWYVPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BrN2O6S/c1-20(2)18-32(39(35,36)28-21(3)17-26(37-6)22(4)23(28)5)15-16-38-19-27(33)31-13-11-29(34,12-14-31)24-7-9-25(30)10-8-24/h7-10,17,20,34H,11-16,18-19H2,1-6H3.

What are the key properties of N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?

N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 625.63 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 87782217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).