N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide

C30H42N2O6S — CID 87782947

About N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide

N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide (PubChem CID 87782947) has the molecular formula C30H42N2O6S and a molecular weight of 558.74 g/mol. Its IUPAC name is N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
• PubChem CID: 87782947
• Molecular Formula: C30H42N2O6S
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.28
• IUPAC Name: N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCC(O)(Cc3ccccc3)CC2)CC2CC2)c(C)c1C
• InChI: InChI=1S/C30H42N2O6S/c1-22-18-27(37-4)23(2)24(3)29(22)39(35,36)32(20-26-10-11-26)16-17-38-21-28(33)31-14-12-30(34,13-15-31)19-25-8-6-5-7-9-25/h5-9,18,26,34H,10-17,19-21H2,1-4H3
• InChIKey: BSLHDQHMBKDYNB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	3.63
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-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide?

The IUPAC name of N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide (CID 87782947) is N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide.

What is the SMILES notation for N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide?

The canonical SMILES for N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCC(O)(Cc3ccccc3)CC2)CC2CC2)c(C)c1C.

What is the InChIKey of N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide?

The InChIKey is BSLHDQHMBKDYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6S/c1-22-18-27(37-4)23(2)24(3)29(22)39(35,36)32(20-26-10-11-26)16-17-38-21-28(33)31-14-12-30(34,13-15-31)19-25-8-6-5-7-9-25/h5-9,18,26,34H,10-17,19-21H2,1-4H3.

What are the key properties of N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide?

N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide has a molecular weight of 558.74 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 87782947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).