benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate

C32H41N3O5S — CID 18407142

About benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate (PubChem CID 18407142) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 18407142
• Molecular Formula: C32H41N3O5S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.28
• IUPAC Name: benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
• SMILES: CN(CC(CCN1CCC(N(CCO)C(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H41N3O5S/c1-33(41(38,39)31-15-9-4-10-16-31)25-29(28-13-7-3-8-14-28)17-20-34-21-18-30(19-22-34)35(23-24-36)32(37)40-26-27-11-5-2-6-12-27/h2-16,29-30,36H,17-26H2,1H3
• InChIKey: FZPACSZJBRTKLR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate (CID 18407142) is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate is CN(CC(CCN1CCC(N(CCO)C(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is FZPACSZJBRTKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-33(41(38,39)31-15-9-4-10-16-31)25-29(28-13-7-3-8-14-28)17-20-34-21-18-30(19-22-34)35(23-24-36)32(37)40-26-27-11-5-2-6-12-27/h2-16,29-30,36H,17-26H2,1H3.

What are the key properties of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate?

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 579.76 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 18407142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).