benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C34H42FN3O4S — CID 22894066

About benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 22894066) has the molecular formula C34H42FN3O4S and a molecular weight of 607.79 g/mol. Its IUPAC name is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• PubChem CID: 22894066
• Molecular Formula: C34H42FN3O4S
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.29
• IUPAC Name: benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN(C)S(=O)(=O)c2ccccc2)c2cccc(F)c2)CC1
• InChI: InChI=1S/C34H42FN3O4S/c1-4-21-38(33(39)42-26-28-12-7-5-8-13-28)31-18-22-37(23-19-31)24-20-34(2,29-14-11-15-30(35)25-29)27-36(3)43(40,41)32-16-9-6-10-17-32/h4-17,25,31H,1,18-24,26-27H2,2-3H3
• InChIKey: FRNAWIPIOZELNT-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 22894066) is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

What is the SMILES notation for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The canonical SMILES for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN(C)S(=O)(=O)c2ccccc2)c2cccc(F)c2)CC1.

What is the InChIKey of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The InChIKey is FRNAWIPIOZELNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O4S/c1-4-21-38(33(39)42-26-28-12-7-5-8-13-28)31-18-22-37(23-19-31)24-20-34(2,29-14-11-15-30(35)25-29)27-36(3)43(40,41)32-16-9-6-10-17-32/h4-17,25,31H,1,18-24,26-27H2,2-3H3.

What are the key properties of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 607.79 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 22894066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).